SCHEMBL1105831

SCHEMBL1105831

COc1cccc([C@@H](C)NCC2CCN(c3nc(C(=O)O)cs3)CC2c2ccccc2)c1

nearest known ligand 0.40

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 7/20 0.40
PRKG1 Q13976 5/20 0.40
ALDH1A1 P00352 2/20 0.39
MEN1 O00255 2/20 0.39
KMT2A Q03164 2/20 0.39
NPC1 O15118 1/20 0.39
RAB9A P51151 1/20 0.39
GFER P55789 1/20 0.39
CHRM3 P20309 1/20 0.39
LMNA P02545 1/20 0.39
MAPT P10636 1/20 0.39
ROCK1 Q13464 2/20 0.38
CASR P41180 1/20 0.38
PTGER1 P34995 2/20 0.38
FFAR1 O14842 2/20 0.38
CCR5 P51681 1/20 0.38
OGA O60502 1/20 0.37
POLB P06746 1/20 0.37

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
SCHEMBL1105999 0.87 TTR (0.42) ROCK2PRKG1MEN1KMT2AGFER
SCHEMBL1106027 0.85 PRKG1 (0.41) ROCK2PRKG1MEN1KMT2AGFER
SCHEMBL1097513 0.83 CASR (0.45) CASRPTGER1
Hydrochloric Acid SCHEMBL1096372 0.82 CASR (0.46) CASRPTGER1
SCHEMBL1096517 0.79 ACACB (0.43) ROCK2PRKG1ROCK1CASRCCR5
SCHEMBL1105857 0.78 CASR (0.41) CASRPTGER1
Hydrochloric Acid SCHEMBL1096096 0.78 ACACB (0.42) ROCK2PRKG1ROCK1CASRCCR5
Hydrochloric Acid SCHEMBL1097009 0.78 CASR (0.42) CASRPTGER1
SCHEMBL1105980 0.77 ROCK2 (0.45) ROCK2PRKG1MEN1KMT2AGFER
Hydrochloric Acid SCHEMBL4111934 0.74 CASR (0.47) ROCK2PRKG1MEN1KMT2AGFER

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 ROCK2 4415/4885PRKG1 1656/4885ALDH1A1 1644/4885

“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.