SCHEMBL7932216

C=CCNC(=O)c1cc(Br)ccc1Nc1ccc(I)cc1C.C=CCNC(=O)c1cc(F)ccc1Nc1ccc(I)cc1C.CCCCCNC(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(I)cc1C.Cc1cc(I)ccc1Nc1cc(F)ccc1CO.Cc1cc(I)ccc1Nc1ccc(Br)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cc1cc(I)ccc1Nc1ccc(F)cc1C(=O)NCc1ccc(S(N)(=O)=O)cc1.Cc1cc(I)ccc1Nc1ccc(I)cc1C(=O)NOCc1ccccc1.Cc1cc(I)ccc1Nc1ccc([N+](=O)[O-])cc1C(=O)NC1CC1

nearest known ligand 0.31

Predicted protein targets (top 10)

	gene	UniProt	supporting neighbours	confidence
▸	AKR1C3	P42330	1/20	0.31

▸	CA12	O43570	1/20	0.30

▸	CA1	P00915	1/20	0.30

▸	CA2	P00918	1/20	0.30

▸	CA3	P07451	1/20	0.30

▸	CA6	P23280	1/20	0.30

▸	CA5A	P35218	1/20	0.30

▸	CA7	P43166	1/20	0.30

▸	CA13	Q8N1Q1	1/20	0.30

▸	CA14	Q9ULX7	1/20	0.30

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.

Compound	similarity	top predicted	shared targets
SCHEMBL7787570	0.96	AKR1C3 (0.33)	AKR1C3
SCHEMBL7802511	0.92	AKR1C3 (0.30)	AKR1C3
SCHEMBL7787200	0.86	PTGS2 (0.31)	AKR1C3
SCHEMBL7804341	0.83	CA2 (0.37)	CA1CA2
SCHEMBL7794482	0.82	CA2 (0.38)	AKR1C3CA12CA1CA2
SCHEMBL7784872	0.80	TBXA2R (0.39)	AKR1C3CA12CA1CA2CA3
SCHEMBL7784784	0.80	MT-CO2 (0.39)	AKR1C3CA12CA1CA2
SCHEMBL7938680	0.80	MT-CO2 (0.32)	—
SCHEMBL7784776	0.79	CA2 (0.43)	AKR1C3CA12CA1CA2
SCHEMBL7800347	0.77	MAPT (0.40)	AKR1C3

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 2 patents. claimed = in the patent's claims; disclosed = body only.

Patent	Title	Assignee	Published	Priority	Filing	Country	Status
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-A1	COMBINATION CHEMOTHERAPY	WARNER-LAMBERT COMPANY (US)	2000-06-29	—	—	WO	disclosed