SCHEMBL3277639

SCHEMBL3277639

CCc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1CC

nearest known ligand 0.59

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ACE P12821 2/20 0.59
PTPN1 P18031 1/20 0.56
ITGB3 P05106 2/20 0.56
ITGA2B P08514 2/20 0.56
CTSS P25774 9/20 0.51
CTSK P43235 8/20 0.51
PPARA Q07869 5/20 0.51
PPARG P37231 4/20 0.51
CTSB P07858 4/20 0.51
ITGB1 P05556 1/20 0.49
ITGAV P06756 1/20 0.49
ITGB5 P18084 1/20 0.49
PPARD Q03181 2/20 0.49
CTSL P07711 1/20 0.49
ITGA4 P13612 1/20 0.48
ITGB7 P26010 1/20 0.48

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
SCHEMBL3277645 1.00 ACE (0.59) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL9502547 0.87 ACE (0.64) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL16448191 0.87 ACE (0.64) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL13021109 0.84 ACE (0.56) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL13021162 0.84 ACE (0.56) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL8701360 0.83 ACE (0.54) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL17933020 0.83 ACE (0.60) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL10099987 0.83 ACE (0.60) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL30829409 0.83 ACE (0.60) ACEPTPN1ITGB3ITGA2BCTSS
SCHEMBL1172086 0.83 ACE (0.60) ACEPTPN1ITGB3ITGA2BCTSS

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100152171-A1 CGRP Antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-06-17 US disclosed
US-7700589-B2 CGRP antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2010-04-20 US disclosed
US-20070244099-A1 CGRP Antagonists RUDOLF KLAUS 2007-10-18 US disclosed
EP-1558601-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2005-08-03 EP disclosed
US-20040132716-A1 CGRP antagonists BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-07-08 US disclosed
WO-2004037811-A1 SELECTED CGRP ANTAGONISTS, METHOD FOR PRODUCTION AND USE THEREOF AS MEDICAMENT BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG (DE) 2004-05-06 WO 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 (3 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-20070244099-A1 CGRP Antagonists CALCRL, OPRL1, CALCA ACE 2962/4885PTPN1 3709/4885ITGB3 1827/4885
US-20100152171-A1 CGRP Antagonists CALCRL, OPRL1, CALCA ACE 2962/4885PTPN1 3709/4885ITGB3 1827/4885
US-20040132716-A1 CGRP antagonists OPRL1, HTR1D, CALCA ACE 3564/4885PTPN1 3411/4885ITGB3 2293/4885

“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.