SCHEMBL4814044

SCHEMBL4814044

CCn1cc(Cc2ccc(C(=O)NCc3cnc(C)cn3)cc2-c2ccc(Cl)cc2C(=O)OC)c2ccc(C#N)cc21

nearest known ligand 0.38

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
P2RX3 P56373 11/20 0.37
P2RX2 Q9UBL9 11/20 0.37
WDR5 P61964 1/20 0.36
ROCK2 O75116 2/20 0.35
EPHX2 P34913 1/20 0.34
ROCK1 Q13464 1/20 0.34
AKR1C3 P42330 1/20 0.33
AKR1C2 P52895 1/20 0.33

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
SCHEMBL4816180 0.89 P2RX3 (0.39) P2RX3P2RX2WDR5ROCK2
SCHEMBL4813338 0.86 P2RX3 (0.40) P2RX3P2RX2ROCK2
SCHEMBL4809827 0.84 PLA2G4A (0.42) AKR1C3AKR1C2
SCHEMBL4812450 0.83 P2RX3 (0.40) P2RX3P2RX2WDR5ROCK2
SCHEMBL4810134 0.81 TRPA1 (0.34) AKR1C3AKR1C2
SCHEMBL6393447 0.78 F2 (0.41) P2RX3P2RX2ROCK2
SCHEMBL4809079 0.77 P2RX3 (0.43) P2RX3P2RX2WDR5
SCHEMBL4810755 0.77 P2RX3 (0.43) P2RX3P2RX2WDR5
SCHEMBL4809051 0.76 MEN1 (0.44) ROCK2ROCK1
SCHEMBL4814049 0.76 HAT1 (0.36) P2RX3P2RX2WDR5ROCK2ROCK1

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 P2RX3 1152/4885P2RX2 1535/4885WDR5 3876/4885

“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.