Sugi Predict

Sugi Predict / Compounds / SCHEMBL4812954

SCHEMBL4812954

SCHEMBL4812954

Cn1cc(Cc2ccc(C(=O)OC(C)(C)C)cc2Br)c2ccc(C#N)cc21

nearest known ligand 0.39

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ HDAC3 O15379 2/20 0.39
▸ HDAC1 Q13547 2/20 0.39
▸ HDAC2 Q92769 2/20 0.39
▸ HDAC8 Q9BY41 2/20 0.39
▸ HDAC6 Q9UBN7 2/20 0.39
▸ PLA2G4A P47712 1/20 0.38
▸ LTB4R Q15722 1/20 0.38
▸ GABRA1 P14867 1/20 0.38
▸ GABRG2 P18507 1/20 0.38
▸ GABRB3 P28472 1/20 0.38
▸ GABRA3 P34903 1/20 0.38
▸ GABRA2 P47869 1/20 0.38
▸ ALDH1A1 P00352 1/20 0.37
▸ DUSP3 P51452 1/20 0.37
▸ BRD4 O60885 1/20 0.33
▸ CREBBP Q92793 1/20 0.33
▸ CACNA1H O95180 1/20 0.33
▸ IMPDH2 P12268 1/20 0.33
▸ EDNRA P25101 2/20 0.33
▸ EDNRB P24530 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
SCHEMBL4809830 0.89 PLA2G4A (0.37) HDAC3HDAC1HDAC2HDAC8HDAC6
SCHEMBL4816072 0.84 HDAC6 (0.44) HDAC3HDAC1HDAC2HDAC8HDAC6
SCHEMBL4813069 0.80 GABRA1 (0.35) PLA2G4ALTB4RGABRA1GABRG2GABRB3
SCHEMBL4815551 0.80 GABRA1 (0.43) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL4813751 0.74 PLA2G4A (0.46) PLA2G4ALTB4RAR
SCHEMBL4812545 0.71 GABRA1 (0.37) GABRA1GABRG2GABRB3GABRA3GABRA2
SCHEMBL4810134 0.70 TRPA1 (0.34) PLA2G4ALTB4RGABRA1GABRG2GABRB3
SCHEMBL17680488 0.70 ALDH1A1 (0.46) HDAC3HDAC1HDAC2HDAC8HDAC6
SCHEMBL29282169 0.69 GPR84 (0.48) HDAC3HDAC1HDAC2HDAC8HDAC6
SCHEMBL3526985 0.69 CA12 (0.43) GABRA1GABRG2GABRB3GABRA3GABRA2

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 HDAC3 746/4885HDAC1 1133/4885HDAC2 710/4885

“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.