SCHEMBL6778872

SCHEMBL6778872

C=CC(=O)C(Br)Cc1ccc(C#N)cc1

nearest known ligand 0.44

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GSK3B P49841 2/20 0.44
SAE1 Q9UBE0 1/20 0.40
UBA2 Q9UBT2 1/20 0.40
HTT P42858 1/20 0.40
CTBP2 P56545 1/20 0.39
LOXL2 Q9Y4K0 2/20 0.38
CYP2A6 P11509 1/20 0.38
MMP12 P39900 1/20 0.38
MMP13 P45452 1/20 0.38
DPP4 P27487 4/20 0.37
FAP Q12884 2/20 0.37
DPP8 Q6V1X1 2/20 0.37
DPP9 Q86TI2 2/20 0.37
DPP7 Q9UHL4 2/20 0.37
MAOB P27338 1/20 0.37
CTSC P53634 1/20 0.36
KCNH2 Q12809 1/20 0.36
CA1 P00915 1/20 0.36
CA2 P00918 1/20 0.36
F2 P00734 1/20 0.35

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
SCHEMBL28675052 0.80 GSK3B (0.49) GSK3BSAE1UBA2HTTCTBP2
SCHEMBL1226223 0.74 LOXL2 (0.50) GSK3BSAE1UBA2HTTCTBP2
SCHEMBL4906568 0.72 MAOB (0.45) SAE1UBA2HTTCTBP2LOXL2
SCHEMBL1239155 0.72 ACACB (0.38) SAE1UBA2HTTCTBP2CYP2A6
SCHEMBL27720434 0.71 CTBP2 (0.51) GSK3BSAE1UBA2HTTCTBP2
SCHEMBL11859761 0.71 GRIK1 (0.45) HTTCTBP2MMP12MMP13MAOB
SCHEMBL3103660 0.71 LDHA (0.52) GSK3BSAE1UBA2HTTCTBP2
SCHEMBL2289886 0.70 MAOB (0.38) GSK3BSAE1UBA2HTTCTBP2
SCHEMBL18248107 0.68 KDM6B (0.51) GSK3BSAE1UBA2HTTCTBP2
SCHEMBL6245764 0.68 KDM6B (0.51) GSK3BSAE1UBA2HTTCTBP2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-6710055-B2 INDOLE AND BENZIMIDAZOLE ANTITHROMBOTIC COMPOUNDS, SUCH AS 1-METHYL-2-(N-AMIDINOPHENYL)-AMINOMETHYL)-5-(N-(HYDROXYCARBO QUINOLINE-8-SULFONYLAMINO)-INDOLE BOEHRINGER INGELHEIM PHARMA GMBH & CO., KG (DE) 2004-03-23 US disclosed
US-20030004181-A1 Disubstituted bicyclic heterocycles, the preparation thereof, and their use as pharmaceutical compositions BOEHRINGER INGELHEIM PHARMA KG (DE) 2003-01-02 US disclosed
EP-0966454-A1 DISUBSTITUTED BICYCLIC HETEROCYCLES, THEIR PRODUCTION AND USE AS MEDICAMENTS Boehringer Ingelheim Pharma KG (DE) 1999-12-29 EP disclosed
WO-1998037075-A1 DISUBSTITUTED BICYCLIC HETEROCYCLES, THEIR PRODUCTION AND USE AS MEDICAMENTS BOEHRINGER INGELHEIM PHARMA KG (DE) 1998-08-27 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20030004181-A1 Disubstituted bicyclic heterocycles, the preparation thereof, and their use as pharmaceutical compositions F2, TFPI, FGB GSK3B 2723/4885SAE1 1374/4885UBA2 3216/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.