SCHEMBL858133

SCHEMBL858133

COC(=O)N[C@@H](C(=O)N1CCCN1C1=NC(c2ccc(-c3ccc(-c4c[nH]c(N5CCCN5C(=O)[C@H](NC(=O)OC)c5ccccc5)n4)cc3)cc2)CN1)c1ccccc1

nearest known ligand 0.41

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ KCNH2 Q12809 2/20 0.41
▸ OPRK1 P41145 1/20 0.35
▸ CYP3A4 P08684 7/20 0.34
▸ CYP2C9 P11712 6/20 0.34
▸ CYP2C19 P33261 5/20 0.34
▸ CYP1A2 P05177 3/20 0.34
▸ CYP2D6 P10635 3/20 0.34
▸ MTTP P55157 2/20 0.31
▸ TACR3 P29371 6/20 0.30
▸ MAPK13 O15264 1/20 0.30
▸ MAPK12 P53778 1/20 0.30
▸ MAPK11 Q15759 1/20 0.30
▸ MAPK14 Q16539 1/20 0.30
▸ TACR2 P21452 3/20 0.30
▸ TSHR P16473 2/20 0.30
▸ KDM4E B2RXH2 1/20 0.30
▸ MEN1 O00255 1/20 0.30
▸ ALDH1A1 P00352 1/20 0.30
▸ NFKB1 P19838 1/20 0.30
▸ MTOR P42345 1/20 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
SCHEMBL824992 0.88 KCNH2 (0.48) KCNH2OPRK1CYP3A4CYP2C9CYP2C19
SCHEMBL828601 0.80 KCNH2 (0.37) KCNH2CYP3A4CYP1A2MTTPTACR3
SCHEMBL827540 0.74 KLRK1 (0.36) KCNH2MTTPTACR3
SCHEMBL825058 0.73 CYP3A4 (0.48) KCNH2OPRK1CYP3A4CYP2C9CYP1A2
SCHEMBL3060734 0.72 CYP3A4 (0.45) KCNH2OPRK1CYP3A4CYP2C9CYP1A2
SCHEMBL827539 0.72 KCNH2 (0.32) KCNH2OPRK1TACR3NPSR1
SCHEMBL883039 0.70 KCNH2 (0.58) KCNH2OPRK1CYP3A4CYP2C9CYP2C19
SCHEMBL828862 0.69 CYP3A4 (0.41) KCNH2OPRK1CYP3A4CYP2C9CYP1A2
SCHEMBL10177442 0.69 KCNH2 (0.56) KCNH2OPRK1CYP3A4CYP2C9CYP2C19
SCHEMBL16282928 0.69 KCNH2 (0.47) KCNH2OPRK1CYP3A4CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8143301-B2 Hepatitis C virus inhibitors BRISTOL MYERS SQUIBB COMPANY (US) 2012-03-27 — — US disclosed
US-20100260708-A1 Hepatitis C Virus Inhibitors BRISTOL-MYERS SQUIBB COMPANY 2010-10-14 — — 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 (1 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-20100260708-A1 Hepatitis C Virus Inhibitors HAVCR2, PYGL, HCCS KCNH2 4523/4885OPRK1 1789/4885CYP3A4 1107/4885

“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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