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Sugi Predict / Compounds / SCHEMBL754281

SCHEMBL754281

SCHEMBL754281

COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCC2(CC1)OCCO2

nearest known ligand 0.46

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
▸ CYP3A4 P08684 9/20 0.46
▸ TSHR P16473 8/20 0.46
▸ ALDH1A1 P00352 8/20 0.46
▸ CYP2C9 P11712 6/20 0.46
▸ CYP2C19 P33261 6/20 0.46
▸ CYP1A2 P05177 4/20 0.46
▸ SMN1; SMN2 Q16637 2/20 0.46
▸ MEN1 O00255 2/20 0.46
▸ KMT2A Q03164 2/20 0.46
▸ LMNA P02545 2/20 0.46
▸ MAPK1 P28482 1/20 0.46
▸ HSD17B10 Q99714 1/20 0.46
▸ ALOX15 P16050 1/20 0.46
▸ CASP1 P29466 1/20 0.45
▸ KYNU Q16719 1/20 0.45
▸ MAPT P10636 1/20 0.45
▸ POLB P06746 1/20 0.44
▸ CYP2D6 P10635 1/20 0.44
▸ ATM Q13315 1/20 0.44
▸ TRPM8 Q7Z2W7 1/20 0.43

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
SCHEMBL18526739 1.00 CYP3A4 (0.46) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL31501247 0.91 CYP2C9 (0.45) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL31464104 0.91 CYP2C9 (0.45) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL13771024 0.87 CYP1A2 (0.46) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL31206043 0.87 CYP1A2 (0.49) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL13209775 0.86 KYNU (0.51) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL26662871 0.86 CYP3A4 (0.49) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL18526738 0.85 CYP3A4 (0.51) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL754130 0.85 CYP3A4 (0.51) CYP3A4TSHRALDH1A1CYP2C9CYP2C19
SCHEMBL3369219 0.85 CTSL (0.50) CYP3A4TSHRALDH1A1CYP2C9CYP2C19

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170355689-A1 HEPATITIS C VIRUS INHIBITOR BRISTOL MYERS SQUIBB CO (US) 2017-12-14 — — US disclosed
US-20170355689-A1 HEPATITIS C VIRUS INHIBITOR BRISTOL MYERS SQUIBB CO (US) 2017-12-14 — — US disclosed
EP-2601188-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-10-18 — — EP disclosed
US-9776981-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-03 — — US disclosed
US-9776981-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-10-03 — — US disclosed
EP-2912031-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-05-31 — — EP disclosed
EP-2513091-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-04-12 — — EP disclosed
EP-2499132-B1 HEPATITIS C VIRUS INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2017-02-15 — — EP disclosed
US-9561212-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-02-07 — — US disclosed
US-9561212-B2 Hepatitis C virus inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-02-07 — — US disclosed
US-20090318409-A1 PYRROLIDINE INHIBITORS OF IAP GENENTECH, INC. (US) 2009-12-24 — — US disclosed
US-20090221630-A1 IAP INHIBITORS GENENTECH, INC. 2009-09-03 — — US disclosed
WO-2009089502-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2009-07-16 — — WO disclosed
US-20090176822-A1 PYRROLIDINE INHIBITORS OF IAP GENENTECH, INC. (US) 2009-07-09 — — US disclosed
US-20090176822-A1 PYRROLIDINE INHIBITORS OF IAP GENENTECH, INC. (US) 2009-07-09 — — US disclosed
WO-2008134679-A1 INHIBITORS OF IAP GENENTECH, INC. (US) 2008-11-06 — — WO disclosed
WO-2008079735-A1 IMIDAZOPYRIDINE INHIBITORS OF IAP GENENTECH, INC. (US) 2008-07-03 — — WO disclosed
US-20070299052-A1 Inhibitors of IAP GENENTECH, INC. (US) 2007-12-27 — — US disclosed
WO-2007106192-A2 INHIBITORS OF IAP GENENTECH, INC. (US) 2007-09-20 — — WO disclosed
US-7244851-B2 1-[2-Cyclohexyl-2-(2-methylamino-propionylamino)-acetyl]-pyrrolidine-2-carboxylic acid (2-phenyl-2H-pyrazol-3-yl)-amide; inhibitors of IAP, for treating malignancies GENENTECH, INC. (US) 2007-07-17 — — 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-20170355689-A1 HEPATITIS C VIRUS INHIBITOR HAVCR2, LIPC, PYGL CYP3A4 1005/4885TSHR 4676/4885ALDH1A1 1107/4885
US-20090221630-A1 IAP INHIBITORS XIAP, BIRC5, BIRC3 CYP3A4 4448/4885TSHR 3154/4885ALDH1A1 4440/4885
US-20090176822-A1 PYRROLIDINE INHIBITORS OF IAP BIRC5, XIAP, BIRC2 CYP3A4 4764/4885TSHR 3205/4885ALDH1A1 4197/4885
US-20070299052-A1 Inhibitors of IAP XIAP, BIRC5, BIRC3 CYP3A4 4848/4885TSHR 2845/4885ALDH1A1 4132/4885
US-20090318409-A1 PYRROLIDINE INHIBITORS OF IAP BIRC5, XIAP, BIRC2 CYP3A4 4764/4885TSHR 3205/4885ALDH1A1 4197/4885

“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.