SCHEMBL3043829

SCHEMBL3043829

C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OCc2ccccc2)CC1C(=O)NC1(C(=O)OCC)C[C@H]1C=C

nearest known ligand 0.43

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ABCB1 P08183 1/20 0.41
CYP3A4 P08684 1/20 0.40
ITGB3 P05106 1/20 0.39
ITGA2B P08514 1/20 0.39
KLK7 P49862 2/20 0.37
KLK5 Q9Y337 2/20 0.37
HDAC1 Q13547 1/20 0.36
HDAC8 Q9BY41 1/20 0.36

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
SCHEMBL3043831 1.00 ABCB1 (0.41) ABCB1CYP3A4ITGB3ITGA2BKLK7
SCHEMBL4955779 1.00 ABCB1 (0.41) ABCB1CYP3A4ITGB3ITGA2BKLK7
SCHEMBL7806324 0.91 CYP3A4 (0.39) ABCB1CYP3A4ITGB3ITGA2BKLK7
SCHEMBL13610255 0.87 CYP3A4 (0.39) CYP3A4HDAC1HDAC8
SCHEMBL2238823 0.86 CYP3A4 (0.39) CYP3A4ITGB3ITGA2BHDAC1HDAC8
SCHEMBL13617076 0.86 CYP3A4 (0.39) CYP3A4ITGB3ITGA2BHDAC1HDAC8
SCHEMBL7819394 0.86 CYP3A4 (0.39) CYP3A4ITGB3ITGA2BHDAC1HDAC8
SCHEMBL7816143 0.85 ABCB1 (0.39) ABCB1CYP3A4ITGB3ITGA2BKLK7
SCHEMBL10254350 0.85 HDAC1 (0.39) CYP3A4ITGB3ITGA2BHDAC1HDAC8
SCHEMBL1943013 0.85 HDAC1 (0.39) CYP3A4ITGB3ITGA2BHDAC1HDAC8

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2089385-B1 INHIBITORS OF HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2016-01-06 EP disclosed
EP-2086994-B1 INHIBITORS OF HEPATITIS C VIRUS BRISTOL MYERS SQUIBB CO (US) 2014-11-26 EP disclosed
EP-1951743-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-03-19 EP disclosed
US-8343477-B2 Viricides; serine protease inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-01-01 US disclosed
US-7741281-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-06-22 US disclosed
US-20080107625-A1 Inhibitors of Hepatitis C Virus BRISTOL-MYERS SQUIBB COMPANY 2008-05-08 US disclosed
US-20080107624-A1 Inhibitors of Hepatitis C Virus BRISTOL-MYERS SQUIBB COMPANY 2008-05-08 US disclosed
US-20080107623-A1 Inhibitors of Hepatitis C Virus BRISTOL-MYERS SQUIBB COMPANY 2008-05-08 US disclosed
US-20070099825-A1 ethyl 2-(biphenyl-4-yl)-6-(tert-butoxycarbonylamino)-2-methoxy-8-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[n]pyrrolo[2,1-c][1,4,8]triazacyclopentadecine-14a-carboxylate; viricide; synergistic with other active ingredients BRISTOL-MYERS SQUIBB COMPANY 2007-05-03 US 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-20080107623-A1 Inhibitors of Hepatitis C Virus HAVCR2, HCCS, VIP ABCB1 1241/4885CYP3A4 1719/4885ITGB3 2455/4885
US-20070099825-A1 ethyl 2-(biphenyl-4-yl)-6-(tert-butoxycarbonylamino)-2-methoxy-8-(2-nitrophenylsulfonyl)-5,16-dioxo-1,2,3,5,6,7,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[n]pyrrolo[2,1-c][1,4,8]triazacyclopentadecine-14a-carboxylate; viricide; synergistic with other active ingredients TERT, VIP, YWHAZ ABCB1 1944/4885CYP3A4 2114/4885ITGB3 4468/4885
US-20080107624-A1 Inhibitors of Hepatitis C Virus HAVCR2, MRPS23, HCCS ABCB1 1287/4885CYP3A4 1993/4885ITGB3 1756/4885
US-20080107625-A1 Inhibitors of Hepatitis C Virus HAVCR2, HCCS, VIP ABCB1 1241/4885CYP3A4 1719/4885ITGB3 2455/4885

“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.