SCHEMBL3344064

SCHEMBL3344064

COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(F)(F)F)c(-c2ccc(-c3ncc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)O)C(C)C)[nH]4)cn3)cc2)[nH]1)C(C)C

nearest known ligand 0.68

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
CYP3A4 P08684 7/20 0.68
CYP2C9 P11712 6/20 0.68
CYP1A2 P05177 3/20 0.68
CYP2D6 P10635 2/20 0.68
KCNH2 Q12809 3/20 0.66
NR1I2 O75469 2/20 0.66
ABCB11 O95342 1/20 0.66
OPRK1 P41145 1/20 0.66

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
SCHEMBL3344074 1.00 CYP3A4 (0.68) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL13758887 1.00 CYP3A4 (0.68) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2576426 0.97 CYP3A4 (0.71) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL13747837 0.96 CYP3A4 (0.63) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL3343497 0.94 CYP3A4 (0.76) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL3343491 0.94 CYP3A4 (0.76) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL4523640 0.93 CYP3A4 (0.60) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL4523632 0.93 CYP3A4 (0.60) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL13747774 0.92 CYP3A4 (0.57) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2
SCHEMBL2952425 0.92 CYP3A4 (0.57) CYP3A4CYP2C9CYP1A2CYP2D6KCNH2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9758487-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-09-12 US disclosed
US-20160311778-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2016-10-27 US disclosed
US-8900566-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-12-02 US disclosed
EP-2049114-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-10-01 EP disclosed
US-8846023-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-30 US disclosed
EP-2049522-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2014-05-14 EP disclosed
US-20140050695-A1 Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2014-02-20 US disclosed
US-20140017195-A1 Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2014-01-16 US disclosed
US-8329159-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-12-11 US disclosed
US-8303944-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2012-11-06 US disclosed
US-20100158862-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-06-24 US disclosed
US-20090068140-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2009-03-12 US disclosed
US-20080299075-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2008-12-04 US disclosed
US-20080050336-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-02-28 US disclosed
US-20080044380-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2008-02-21 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 (8 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-20080050336-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20090068140-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20080299075-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20160311778-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20140017195-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20100158862-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20080044380-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885
US-20140050695-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS CYP3A4 1107/4885CYP2C9 2585/4885CYP1A2 2139/4885

“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.