SCHEMBL7816531

SCHEMBL7816531

CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3ccccn3)CN2C1=O

nearest known ligand 0.67

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 3/20 0.43
▸ CTSB P07858 1/20 0.42
▸ ADRB3 P13945 1/20 0.41
▸ ADRA2B P18089 1/20 0.41
▸ ADRA2C P18825 1/20 0.41
▸ CTSS P25774 1/20 0.37
▸ AVPR1A P37288 2/20 0.30

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
SCHEMBL8104623 0.92 CYP3A4 (0.42) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3070771 0.91 CYP3A4 (0.41) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL13222164 0.91 CYP3A4 (0.41) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL10052374 0.90 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL10052361 0.90 CYP3A4 (0.43) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3051715 0.90 ADRB3 (0.49) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL7813809 0.90 ADRB3 (0.49) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3051718 0.90 ADRB3 (0.49) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL3051720 0.90 ADRB3 (0.49) CYP3A4CTSBADRB3ADRA2BADRA2C
SCHEMBL8306637 0.90 CYP3A4 (0.50) CYP3A4CTSBADRB3ADRA2BADRA2C

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1951743-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-03-19 — — EP disclosed
US-7741281-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-06-22 — — US disclosed
US-7741281-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2010-06-22 — — US disclosed
US-20080107623-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
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 (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-20080107623-A1 Inhibitors of Hepatitis C Virus HAVCR2, HCCS, VIP CYP3A4 1719/4885CTSB 426/4885ADRB3 3491/4885
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 CYP3A4 2114/4885CTSB 1494/4885ADRB3 4271/4885

“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.

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