Submission Details
Molecule(s):
COc1c(SC)ccnc1C(=O)N1CCN(C(=O)C/C=C/F)CC1
CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1SC
COc1c(SC)cccc1/C(F)=C/C1CCN(C(C)=O)CC1
CC(=O)N1CCN(C(=O)c2ncccc2CCF)CC1
COc1ccnc(/C(F)=C(/C2CCN(C(C)=O)CC2)S(N)(=O)=O)c1OC
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1
CSc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC
COc1cccc(C(F)C2CCN(C(C)=O)CC2)c1OC
COc1ccnc(CC2CCN(C(C)=O)CC2)c1OC
COc1c(SC)cccc1C(=O)N1CCN(C(=O)C/C=C/F)CC1
COc1cccc(C(F)C(=O)N2CCN(C(C)=O)CC2)c1
COc1cccc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC
COc1ccnc(C(F)C2CCN(C(C)=O)CC2)c1
CSc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1
CSc1cccc(/C(F)=C(/C)C2CCN(C(C)=O)CC2)c1
COc1cccc(C(=O)N2CCN(C(C)=O)CC2)c1OC
CSc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1SC
COc1ccnc(C(=O)N2CCN(C(=O)C/C=C/F)CC2)c1OC
CSc1cccc(/C(Cl)=C/C2CCN(C(C)=O)CC2)c1SC
COc1cccc(/C(F)=C/C2CCN(C(C)=O)CC2)c1
Design Rationale:
We systematically searched the chemical space between active compounds from the moonshot for similar compounds based on 2D fingerprinting. ADME properties were checked with the SwissADME server. In this manner we cover compounds that might have been missed in previous experimental waves.
Other Notes:
In collaboration with Jeriek Paul Van Den Abeele.