SCHEMBL1105934

SCHEMBL1105934

COc1cccc([C@@H](C)N(CC2CCN(C(=O)C(F)(F)F)CC2c2ccccc2)C(=O)OC(C)(C)C)c1

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
CCR5 P51681 1/20 0.41
HSD17B2 P37059 1/20 0.38
OPRD1 P41143 1/20 0.38
TRPM8 Q7Z2W7 2/20 0.37
TACR1 P25103 7/20 0.36
ROCK2 O75116 1/20 0.36
PRKG1 Q13976 1/20 0.36
EPHX2 P34913 1/20 0.36
FFAR1 O14842 2/20 0.36
RORC P51449 1/20 0.35
NQO2 P16083 1/20 0.35
MTNR1A P48039 1/20 0.35
MTNR1B P49286 1/20 0.35

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
SCHEMBL1096488 0.83 CCR5 (0.39) CCR5TACR1RORC
SCHEMBL1096138 0.81 TRPM8 (0.42) HSD17B2TRPM8FFAR1
SCHEMBL1105749 0.80 HSD17B2 (0.38) CCR5HSD17B2OPRD1TACR1RORC
SCHEMBL1105980 0.80 ROCK2 (0.45) CCR5HSD17B2TACR1ROCK2PRKG1
SCHEMBL1105750 0.79 CCR5 (0.40) CCR5RORC
SCHEMBL1096458 0.79 CXCR3 (0.37) CCR5HSD17B2TRPM8FFAR1
SCHEMBL1096097 0.78 P2RY12 (0.46)
SCHEMBL1105717 0.74 DPP4 (0.35) RORC
SCHEMBL1095814 0.73 CCR5 (0.42) CCR5TACR1
SCHEMBL1096703 0.73 CCR5 (0.39) CCR5TACR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8153658-B2 Piperidine derivative or salt thereof ASTELLAS PHARMA, INC. (JP) 2012-04-10 US disclosed
US-8153658-B2 Piperidine derivative or salt thereof ASTELLAS PHARMA, INC. (JP) 2012-04-10 US disclosed
US-20100029687-A1 PIPERIDINE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2010-02-04 US disclosed
US-20100029687-A1 PIPERIDINE DERIVATIVE OR SALT THEREOF ASTELLAS PHARMA INC. (JP) 2010-02-04 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-20100029687-A1 PIPERIDINE DERIVATIVE OR SALT THEREOF CASR, CYP2R1, HCAR1 CCR5 542/4885HSD17B2 1097/4885OPRD1 208/4885

“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.