SCHEMBL2331656

SCHEMBL2331656

CN(C)c1cc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)nc(CCC(=O)OC(C)(C)C)n1

nearest known ligand 0.44

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ACE P12821 1/20 0.44
ITGB3 P05106 5/20 0.42
ITGA2B P08514 5/20 0.42
PPARA Q07869 3/20 0.41
SYK P43405 1/20 0.41
CASP1 P29466 3/20 0.40
CTSK P43235 3/20 0.40
PPARG P37231 2/20 0.40
CTSL P07711 2/20 0.40
CTSB P07858 2/20 0.40
CTSS P25774 2/20 0.40
PTPN1 P18031 1/20 0.38

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
SCHEMBL2331663 1.00 ACE (0.44) ACEITGB3ITGA2BPPARASYK
SCHEMBL2361650 0.83 CASP3 (0.34) ACEITGB3ITGA2BCTSLCTSB
SCHEMBL2361647 0.83 CASP3 (0.34) ACEITGB3ITGA2BCTSLCTSB
SCHEMBL2331475 0.82 MMP8 (0.34) SYKCASP1
SCHEMBL2331471 0.82 MMP8 (0.34) SYKCASP1
SCHEMBL5971174 0.75 PPARA (0.55) ACEITGB3ITGA2BPPARASYK
SCHEMBL42877 0.75 PPARA (0.55) ACEITGB3ITGA2BPPARASYK
SCHEMBL2776833 0.75 PPARA (0.55) ACEITGB3ITGA2BPPARASYK
SCHEMBL8113270 0.73 SIRT2 (0.55) ACEITGB3ITGA2BPPARASYK
SCHEMBL2775895 0.73 PPARA (0.57) ACEITGB3ITGA2BPPARASYK

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2534152-B1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-05-02 EP disclosed
US-9745313-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-08-29 US disclosed
US-20160362414-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2016-12-15 US disclosed
US-9453029-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-09-27 US disclosed
CN-102834397-B Macrocyclic compounds as factor XIA inhibitors BRISTOL-MYERS SQUIBB CO. (US) 2016-02-03 CN disclosed
US-20150266894-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2015-09-24 US disclosed
US-9079918-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2015-07-14 US disclosed
US-20140343276-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-11-20 US disclosed
US-8828983-B2 Macrocycles as factor XIa inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-09 US disclosed
EP-2534152-A1 MACROCYCLES AS FACTOR XIA INHIBITORS Bristol-Myers Squibb Company (US) 2012-12-19 EP disclosed
CN-102834397-A Macrocyclic compounds as factor XIA inhibitors BRISTOL MYERS SQUIBB CO 2012-12-19 CN disclosed
US-20120309960-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MEYERS SQUIBB COMPANY 2012-12-06 US disclosed
WO-2011100402-A1 MACROCYCLES AS FACTOR XIA INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2011-08-18 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 (4 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-20140343276-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ACE 212/4885ITGB3 2781/4885ITGA2B 1691/4885
US-20150266894-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ACE 212/4885ITGB3 2781/4885ITGA2B 1691/4885
US-20160362414-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ACE 212/4885ITGB3 2781/4885ITGA2B 1691/4885
US-20120309960-A1 MACROCYCLES AS FACTOR XIA INHIBITORS TFPI, TFPI2, F11 ACE 212/4885ITGB3 2781/4885ITGA2B 1691/4885

“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.