Submission Details
Molecule(s):
O=c1[nH]nc(SCc2cccc(Br)c2)n1C1CC1
O=C(NC1CCN(Cc2ccc(Cl)cc2)CC1)Nn1cnc2ccccc21
Cc1cccc(NC2CCN(C(=O)c3cc(=O)c4cc(Br)ccc4[nH]3)CC2)c1
KRI-MAR-d2e3ef86-4
Duplicate of:
MAT-POS-916a2c5a-3
Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C
KRI-MAR-d2e3ef86-5
Duplicate of:
BEN-DND-7e92b6ca-10
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2ccccc2)CC1
O=C(c1cc(=O)[nH]c2ccccc12)N1CCN(Cc2cccc3ccccc23)CC1
Cc1cccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)c1C
COc1ccc2c(CSc3nnc(-c4ccoc4C)o3)cc(=O)oc2c1
O=c1[nH]nc(SCc2cccc(Cl)c2)n1CCc1ccccc1
CCOC(=O)Nc1ccc2c(CSc3n[nH]c(=O)n3CCc3ccccc3)cc(=O)oc2c1
O=c1[nH]nc(SCc2cccc(Br)c2)n1CCc1ccccc1
O=C(Nc1ccccc1N1CCCCC1)c1cc(=O)[nH]c2ccccc12
KRI-MAR-d2e3ef86-13
Duplicate of:
BEN-DND-7e92b6ca-11
COc1ccc(N2CCN(C(=O)c3cc(=O)[nH]c4ccccc34)CC2)cc1
CCN(CC)S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)Oc3ccc4c(c3)OCO4)c2c1
CN1CCN(c2ccc(NC(=O)c3cc(=O)[nH]c4ccccc34)cc2)CC1
CCn1c(NNC(=O)COc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O
Nn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc2c1=O
O=c1[nH]nc(SC2c3ccccc3-c3ccccc32)n1C1CC1
O=C(Nn1cnc2ccccc2c1=O)C1COc2ccc(Cl)cc2C1
Cc1occc1-c1nnc(SCC(=O)c2c(N)n(C3CC3)c(=O)[nH]c2=O)o1
O=C(Nn1cnc2scc(-c3cccs3)c2c1=O)C1Cc2cc(Cl)ccc2O1
CCOc1cc2c(cc1CSc1n[nH]c(=O)n1CC)OC(C)C2
CCOc1cc2c(cc1CSc1n[nH]c(=O)n1C1CC1)OC(C)C2
O=c1[nH]nc(SCc2cc(Cl)c3c(c2)OCO3)n1C1CC1
O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc(F)c1
CCCCn1c(SCc2cc(C(C)=O)no2)n[nH]c1=O
Cn1c(=O)c2c(nc(NNC(=O)c3cc(Cl)ccc3O)n2CCCc2ccccc2)n(C)c1=O
Cc1occc1-c1nnc(SCc2cc(=O)oc3cc(O)ccc23)o1
Design Rationale:
The 28 chemicals are selected by the computational screening, on the basis of the published activity data. Specifically, these chemicals are predicted to maximize the 'Average Inhibition @ 50 μM measured by Fluorescence' value. These predictions are made by the Random Forest and the Lasso GLM methods, as implemented in the R Caret package. The input for the modelling are the measured activity data exported on June 28th 2020 with the data available for 669 chemicals. Descriptors for the models are the Pubchem chemical fingerprints. All chemicals are from the 'Enamine HTS Collection of 2 121 382 compounds' library and the initial selection was further filtered to the 28 selected chemicals that are predicted to fall in the categories 3 or 4 of the EPA toxicity classification. These predictions are just an indication of a possible higher then average activity and shouldn't be consider very reliable. Depending on the timeline and the limitations of the project, you can consider screening some of them.