SCHEMBL3045344

SCHEMBL3045344

CN(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](c3ccccc3)N(C)C)cc2)cc1)c1ccccc1

nearest known ligand 0.56

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
KCNH2 Q12809 1/20 0.56
CYP2C9 P11712 6/20 0.49
CYP2C19 P33261 6/20 0.49
CYP3A4 P08684 5/20 0.49
CYP2D6 P10635 2/20 0.49
CYP1A2 P05177 2/20 0.49
PABPC1 P11940 1/20 0.48
ALDH1A1 P00352 3/20 0.48
MAPK1 P28482 2/20 0.48
HTT P42858 1/20 0.48
LMNA P02545 3/20 0.46
KDM4E B2RXH2 2/20 0.46
MEN1 O00255 1/20 0.46
NPC1 O15118 1/20 0.46
MAPT P10636 1/20 0.46
CASP3 P42574 1/20 0.46
RAB9A P51151 1/20 0.46
KMT2A Q03164 1/20 0.46
SMN1; SMN2 Q16637 1/20 0.46
SENP7 Q9BQF6 1/20 0.46

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
SCHEMBL3043636 1.00 KCNH2 (0.56) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL13379507 0.95 KCNH2 (0.52) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL13379470 0.95 KCNH2 (0.52) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL13379471 0.91 KCNH2 (0.52) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL13379549 0.91 KCNH2 (0.53) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL17488508 0.91 KCNH2 (0.67) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL14723756 0.91 KCNH2 (0.67) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL14723755 0.91 KCNH2 (0.67) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL17474761 0.91 KCNH2 (0.67) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6
SCHEMBL18887490 0.90 KCNH2 (0.52) KCNH2CYP2C9CYP2C19CYP3A4CYP2D6

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 24 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-9770439-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-09-26 US disclosed
US-9770439-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-09-26 US disclosed
EP-2328865-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-05-31 EP disclosed
US-20160199355-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL MAYERS SQUIBB COMPANY (US) 2016-07-14 US disclosed
US-20160199355-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL MAYERS SQUIBB COMPANY (US) 2016-07-14 US disclosed
US-20160158200-A1 Combinations of Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2016-06-09 US disclosed
US-20160158200-A1 Combinations of Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2016-06-09 US disclosed
US-9326973-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-05-03 US disclosed
US-9326973-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2016-05-03 US disclosed
US-20150297568-A1 Hepatitis C Virus Inhibitors BRISTOL MYERS SQUIBB CO (US) 2015-10-22 US disclosed
US-20130183269-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-07-18 US disclosed
US-20130183269-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2013-07-18 US disclosed
WO-2013106520-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2013-07-18 WO disclosed
US-8383094-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-8383094-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
US-8383094-B2 inhibit the function of the NS5A protein encoded by Hepatitis C virus (HCV); useful in establishing or determining the binding site of other antiviral compounds, for example, by competitive inhibition; used to treat or prevent viral contamination of materials BRISTOL-MYERS SQUIBB COMPANY (US) 2013-02-26 US disclosed
WO-2010039793-A1 HEPATITIS C VIRUS INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2010-04-08 WO disclosed
US-20100080772-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-01 US disclosed
US-20100080772-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-01 US disclosed
US-20100080772-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-04-01 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 (5 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-20130183269-A1 Hepatitis C Virus Inhibitors HAVCR2, MAVS, EIF2AK2 KCNH2 4698/4885CYP2C9 3259/4885CYP2C19 4064/4885
US-20100080772-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS KCNH2 4523/4885CYP2C9 2585/4885CYP2C19 3369/4885
US-20160199355-A1 HEPATITIS C VIRUS INHIBITORS HAVCR2, MAVS, EIF2AK2 KCNH2 4698/4885CYP2C9 3259/4885CYP2C19 4064/4885
US-20150297568-A1 Hepatitis C Virus Inhibitors HAVCR2, MAVS, EIF2AK2 KCNH2 4698/4885CYP2C9 3259/4885CYP2C19 4064/4885
US-20160158200-A1 Combinations of Hepatitis C Virus Inhibitors HAVCR2, EIF2AK2, MAVS KCNH2 4804/4885CYP2C9 4028/4885CYP2C19 4541/4885

“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.