SCHEMBL3545917

SCHEMBL3545917

O=C(N[C@@H](CNC(=O)C1CCN(C(=O)c2ccc(CNC3=NCCN3)cc2)CC1)C(=O)O)OCc1ccccc1

nearest known ligand 0.53

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ITGB3 P05106 17/20 0.53
ITGAV P06756 12/20 0.53
ITGA2B P08514 8/20 0.51
HTR1A P08908 1/20 0.48
HTR1B P28222 1/20 0.48
HTR2A P28223 1/20 0.48
HTR2C P28335 1/20 0.48
HTR2B P41595 1/20 0.48
CA12 O43570 1/20 0.43
CA1 P00915 1/20 0.43
CA2 P00918 1/20 0.43
CA9 Q16790 1/20 0.43

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
SCHEMBL13344587 0.86 ITGB3 (0.58) ITGB3ITGAVITGA2B
SCHEMBL13344598 0.85 ITGB3 (0.57) ITGB3ITGAVITGA2B
SCHEMBL3536943 0.85 ITGB3 (0.53) ITGB3ITGAVITGA2B
SCHEMBL5755977 0.84 ITGB3 (0.60) ITGB3ITGAVITGA2B
SCHEMBL13344621 0.84 ITGB3 (0.52) ITGB3ITGAVITGA2B
SCHEMBL13369222 0.84 ITGB3 (0.52) ITGB3ITGAVITGA2B
SCHEMBL3541169 0.83 ITGB3 (0.55) ITGB3ITGAVITGA2B
SCHEMBL29262108 0.81 ITGB3 (0.57) ITGB3ITGAVITGA2B
SCHEMBL13344627 0.81 ITGB3 (0.57) ITGB3ITGAVITGA2B
SCHEMBL3537629 0.81 ITGB3 (0.50) ITGB3ITGAVITGA2B

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1133489-B9 ISONIPECOTAMIDES FOR THE TREATMENT OF INTEGRIN-MEDIATED DISORDERS ORTHO MCNEIL PHARM INC (US) 2006-05-03 EP claimed
EP-1133489-B1 ISONIPECOTAMIDES FOR THE TREATMENT OF INTEGRIN-MEDIATED DISORDERS ORTHO MCNEIL PHARM INC (US) 2005-07-27 EP claimed
EP-1533310-A1 Isonipecotamides for the treatment of integrin-mediated disorders Ortho-McNeil Pharmaceutical, Inc. (US) 2005-05-25 EP claimed
US-20030181440-A1 Isonipecotamides for the treatment of integrin-mediated disorders COSTANZO MICHAEL J (US) 2003-09-25 US claimed
US-7718673-B2 Isonipecotamides for the treatment of integrin-mediated disorders ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2010-05-18 US disclosed
US-7718673-B2 Isonipecotamides for the treatment of integrin-mediated disorders ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2010-05-18 US disclosed
US-7718673-B2 Isonipecotamides for the treatment of integrin-mediated disorders ORTHO-MCNEIL PHARMACEUTICAL, INC. (US) 2010-05-18 US disclosed
EP-1133489-B9 ISONIPECOTAMIDES FOR THE TREATMENT OF INTEGRIN-MEDIATED DISORDERS ORTHO MCNEIL PHARM INC (US) 2006-05-03 EP disclosed
EP-1133489-B1 ISONIPECOTAMIDES FOR THE TREATMENT OF INTEGRIN-MEDIATED DISORDERS ORTHO MCNEIL PHARM INC (US) 2005-07-27 EP disclosed
EP-1533310-A1 Isonipecotamides for the treatment of integrin-mediated disorders Ortho-McNeil Pharmaceutical, Inc. (US) 2005-05-25 EP 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-20030181440-A1 Isonipecotamides for the treatment of integrin-mediated disorders ITGB2, ITGA1, ITGB1 ITGB3 9/4885ITGAV 7/4885ITGA2B 4/4885

“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.