SCHEMBL7938680

SCHEMBL7938680

C=CCNC(=O)c1cc(Br)ccc1Nc1ccc(I)cc1C.C=CCNC(=O)c1cc(Cl)ccc1Nc1ccc(I)cc1C.C=CCNC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(I)cc1C.Cc1cc(I)ccc1Nc1ccc(Br)cc1C(=O)NC1CC1.Cc1cc(I)ccc1Nc1ccc(Br)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cc1cc(I)ccc1Nc1ccc(Cl)cc1C(=O)N(C)c1ccccc1.Cc1cc(I)ccc1Nc1ccc(I)cc1C(=O)NC1CC1.Cc1cc(I)ccc1Nc1ccc(I)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cc1cc(I)ccc1Nc1ccc([N+](=O)[O-])cc1C(=O)NC1CC1.Cc1cc(I)ccc1Nc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cc1cccc(CNC(=O)c2cc(F)ccc2Nc2ccc(I)cc2C)c1

nearest known ligand 0.32

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
MT-CO2 P00403 2/20 0.32
TOP1 P11387 2/20 0.32

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL7787200 0.94 PTGS2 (0.31)
SCHEMBL7804341 0.90 CA2 (0.37) MT-CO2TOP1
SCHEMBL7800486 0.89 CA2 (0.37)
SCHEMBL7802511 0.88 AKR1C3 (0.30)
SCHEMBL7784784 0.86 MT-CO2 (0.39) MT-CO2TOP1
SCHEMBL7803243 0.84 MT-CO2 (0.36) MT-CO2TOP1
SCHEMBL7787500 0.84 MAPT (0.40)
SCHEMBL7787570 0.83 AKR1C3 (0.33)
SCHEMBL7784773 0.80 MAPT (0.36) MT-CO2TOP1
SCHEMBL7794482 0.80 CA2 (0.38) MT-CO2TOP1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 3 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1140291-A1 COMBINATION CHEMOTHERAPY COMPRISING A MITOTIC INHIBITOR AND A MEK INHIBITOR WARNER-LAMBERT COMPANY LLC (US) 2001-10-10 EP disclosed
WO-2000037141-A9 COMBINATION CHEMOTHERAPY WARNER LAMBERT CO (US) 2000-12-07 WO disclosed
WO-2000037141-A1 COMBINATION CHEMOTHERAPY WARNER-LAMBERT COMPANY (US) 2000-06-29 WO disclosed