SCHEMBL8692808

SCHEMBL8692808

COc1ccc(CCC(=O)C(NC(=O)c2ccc(C(=N)N)cc2)(OC2CCNCC2)C(=O)O)cc1

nearest known ligand 0.42

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 5/20 0.42
ITGA2B P08514 5/20 0.42
ALDH1A1 P00352 2/20 0.38
SMN1; SMN2 Q16637 1/20 0.38
F10 P00742 4/20 0.37
PRSS1 P07477 2/20 0.36
PRSS2 P07478 1/20 0.36
PRSS3 P35030 1/20 0.36
GAA P10253 1/20 0.36
F2 P00734 4/20 0.36
PLG P00747 1/20 0.36
TPSAB1 Q15661 1/20 0.36
TPSD1 Q9BZJ3 1/20 0.36
TPSG1 Q9NRR2 1/20 0.36
NPC1 O15118 1/20 0.36
RAB9A P51151 1/20 0.36
F2RL1 P55085 1/20 0.35
MAPT P10636 1/20 0.35
L3MBTL1 Q9Y468 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
SCHEMBL8645143 0.91 ALDH1A1 (0.39) ITGB3ITGA2BALDH1A1SMN1; SMN2GAA
SCHEMBL8646612 0.90 MEN1 (0.36) ITGB3ITGA2BALDH1A1SMN1; SMN2
SCHEMBL8646477 0.81 ITGB3 (0.35) ITGB3ITGA2BSMN1; SMN2GAANPC1
SCHEMBL8644292 0.81 ITGB3 (0.47) ITGB3ITGA2BALDH1A1F10PRSS1
SCHEMBL8646365 0.81 ITGB3 (0.35) ITGB3ITGA2BTPSAB1TPSD1TPSG1
SCHEMBL8643992 0.81 ALDH1A1 (0.37) ITGB3ITGA2BALDH1A1SMN1; SMN2NPC1
Hydrochloric Acid SCHEMBL8646799 0.80 ITGB3 (0.46) ITGB3ITGA2BALDH1A1F10PRSS1
SCHEMBL8642859 0.79 ITGB3 (0.40) ITGB3ITGA2BF10F2TPSAB1
SCHEMBL8647512 0.78 ITGB3 (0.36) ITGB3ITGA2BALDH1A1TPSAB1TPSD1
SCHEMBL8644741 0.77 ITGB3 (0.48) ITGB3ITGA2BALDH1A1F10F2

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.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-5747522-A ANTICOAGULANTS; ANTIINFLAMMATORY AGENTS; ANTITUMOR AGENTS HOFFMAN-LA ROCHE INC. (US) 1998-05-05 US disclosed
US-5670515-A TREATMENT OF THROMBOSIS, STROKE, CARDIAC INFARCT, INFLAMMATION, AND ARTERIOSCLEROSIS; ANTITUMOR AGENTS, WOUND HEALING AGENTS HOFFMANN-LA ROCHE INC. (US) 1997-09-23 US disclosed