SCHEMBL3500202

SCHEMBL3500202

COC(=O)[C@H](Cc1ccc(OCC2CCCCC2)cc1)NC(=O)OC(C)(C)C

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CACNA1B Q00975 4/20 0.56
YAP1 P46937 1/20 0.51
ITGB3 P05106 1/20 0.50
ITGA2B P08514 1/20 0.50
KLK5 Q9Y337 1/20 0.47
HDAC8 Q9BY41 1/20 0.46
ACACB O00763 1/20 0.45
PTPN1 P18031 1/20 0.45
MEN1 O00255 1/20 0.44
ALDH1A1 P00352 1/20 0.44
LMNA P02545 1/20 0.44
KMT2A Q03164 1/20 0.44
PSMB1 P20618 1/20 0.44
PSMB8 P28062 1/20 0.44
PSMB9 P28065 1/20 0.44
PSMB5 P28074 1/20 0.44
PSMB10 P40306 1/20 0.44
PSMB2 P49721 1/20 0.44
BCL2 P10415 1/20 0.44
SRC P12931 1/20 0.44

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
SCHEMBL3500200 1.00 CACNA1B (0.56) CACNA1BYAP1ITGB3ITGA2BKLK5
SCHEMBL3498976 0.95 YAP1 (0.53) CACNA1BYAP1ITGB3ITGA2BKLK5
SCHEMBL3498974 0.95 YAP1 (0.53) CACNA1BYAP1ITGB3ITGA2BKLK5
SCHEMBL7546018 0.91 ITGB3 (0.61) CACNA1BYAP1ITGB3ITGA2BHDAC8
SCHEMBL7546012 0.91 ITGB3 (0.61) CACNA1BYAP1ITGB3ITGA2BHDAC8
SCHEMBL3997218 0.89 ITGB3 (0.62) CACNA1BYAP1ITGB3ITGA2BHDAC8
SCHEMBL3743755 0.85 ITGB3 (0.48) CACNA1BYAP1ITGB3ITGA2BKLK5
SCHEMBL3743749 0.85 ITGB3 (0.48) CACNA1BYAP1ITGB3ITGA2BKLK5
SCHEMBL7538892 0.84 PARP15 (0.45) YAP1ACACBMEN1ALDH1A1LMNA
SCHEMBL3133288 0.84 CTSS (0.60) YAP1ITGB3ITGA2BMEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100130737-A1 Regulating Agent of GPR34 Receptor Function TAKEDA PHARMACEUTICAL COMPANY LIMITED (JP) 2010-05-27 US disclosed
EP-1849465-A1 AGENT FOR CONTROLLING FUNCTION OF GPR34 RECEPTOR Takeda Pharmaceutical Company Limited (JP) 2007-10-31 EP disclosed
EP-0991619-B1 INHIBITORS OF ALPHA 4-BETA 1 MEDIATED CELL ADHESION TANABE SEIYAKU CO (JP) 2003-09-10 EP disclosed
US-6596752-B1 Small molecules that are potent inhibitors of alpha 4 beta 1 mediated adhesion to either VCAM or CS-1 and which could be useful for the treatment of inflammatory diseases. TANABE SEIYAKU CO., LTD. (JP) 2003-07-22 US disclosed
US-20030130349-A1 Inhibitors of alpha 4beta1 mediated cell adhesion TANABE SEIYAKU CO., LTD. 2003-07-10 US disclosed
US-6482849-B1 Inhibitors of α4β1 mediated cell adhesion TANABE SEIYAKU CO., LTD. (JP) 2002-11-19 US disclosed
EP-0991619-A1 INHIBITORS OF $g(a) 4?$g(b) 1?MEDIATED CELL ADHESION TANABE SEIYAKU CO., LTD. (JP) 2000-04-12 EP disclosed
WO-1998058902-A1 INHIBITORS OF α4β1MEDIATED CELL ADHESION TANABE SEIYAKU CO., LTD. (JP) 1998-12-30 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 (2 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-20100130737-A1 Regulating Agent of GPR34 Receptor Function GPR34, GPR4, GPR6 CACNA1B 1462/4885YAP1 1692/4885ITGB3 2792/4885
US-20030130349-A1 Inhibitors of alpha 4beta1 mediated cell adhesion VCAM1, ICAM1, ITGB1 CACNA1B 312/4885YAP1 2670/4885ITGB3 28/4885

“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.