SCHEMBL4813069

SCHEMBL4813069

CCn1nc(Cc2ccc(C(=O)OC(C)(C)C)cc2Br)c2ccc(C#N)cc21

nearest known ligand 0.35

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
GABRA1 P14867 2/20 0.35
GABRG2 P18507 2/20 0.35
GABRB3 P28472 2/20 0.35
GABRA2 P47869 2/20 0.35
GABRA3 P34903 1/20 0.35
SSTR5 P35346 1/20 0.35
ELANE P08246 2/20 0.35
NTRK1 P04629 1/20 0.33
NTRK2 Q16620 1/20 0.33
KCNH2 Q12809 2/20 0.32
GUCY1A1 Q02108 1/20 0.32
GUCY1B1 Q02153 1/20 0.32
NR3C2 P08235 1/20 0.31
PLA2G4A P47712 1/20 0.31
LTB4R Q15722 1/20 0.31
PTGDR2 Q9Y5Y4 1/20 0.31
GABRA5 P31644 1/20 0.31
GABRA6 Q16445 1/20 0.31
SLC22A12 Q96S37 2/20 0.31
AR P10275 1/20 0.31

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
SCHEMBL4809830 0.82 PLA2G4A (0.37) GABRA1GABRG2GABRB3GABRA2GABRA3
SCHEMBL4812954 0.80 HDAC3 (0.39) GABRA1GABRG2GABRB3GABRA2GABRA3
SCHEMBL4813205 0.78 ELANE (0.34) SSTR5ELANENTRK1NTRK2
SCHEMBL4815551 0.75 GABRA1 (0.43) GABRA1GABRG2GABRB3GABRA2GABRA3
SCHEMBL5248383 0.69 ELANE (0.36) SSTR5ELANENTRK1NTRK2PLA2G4A
SCHEMBL4812545 0.69 GABRA1 (0.37) GABRA1GABRG2GABRB3GABRA2GABRA3
SCHEMBL4813751 0.68 PLA2G4A (0.46) NR3C2PLA2G4ALTB4RSLC22A12AR
SCHEMBL2671976 0.67 CA1 (0.50) GABRA1GABRG2GABRB3GABRA2GABRA3
SCHEMBL3526985 0.66 CA12 (0.43) GABRA1GABRG2GABRB3GABRA2GABRA3
SCHEMBL4813075 0.66 GABRA1 (0.39) GABRA1GABRG2GABRB3GABRA2GABRA3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7417063-B2 Bicyclic heterocycles useful as serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2008-08-26 US disclosed
EP-1740538-A4 BICYCLIC HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2007-12-19 EP disclosed
EP-1740538-A2 BICYCLIC HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS Bristol-Myers Squibb Company (US) 2007-01-10 EP disclosed
WO-2005099709-A2 BICYCLIC HETEROCYCLES USEFUL AS SERINE PROTEASE INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2005-10-27 WO disclosed
US-20050228000-A1 of the coagulation cascade or contact activation system: thrombin, factor Xa, factor XIa, factor IXa, factor VIIa or plasma kallikrein; e.g. -(6-carbamimidoyl-1H-indol-3-ylmethyl)-4-methoxy-biphenyl-2-carboxylic acid; anticoagulant, antiinflammatory agent BRISTOL-MYERS SQUIBB COMPANY 2005-10-13 US 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-20050228000-A1 of the coagulation cascade or contact activation system: thrombin, factor Xa, factor XIa, factor IXa, factor VIIa or plasma kallikrein; e.g. -(6-carbamimidoyl-1H-indol-3-ylmethyl)-4-methoxy-biphenyl-2-carboxylic acid; anticoagulant, antiinflammatory agent F12, F11, F2 GABRA1 1973/4885GABRG2 1683/4885GABRB3 2309/4885

“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.