SCHEMBL1106033

SCHEMBL1106033

C[C@@H](NCC1CN(Cc2cccnc2)CCC1c1ccccc1)c1cccc2ccccc12

nearest known ligand 0.45

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 4/20 0.41
CASR P41180 5/20 0.40
TRPV6 Q9H1D0 3/20 0.40
DRD4 P21917 1/20 0.40
ROCK1 Q13464 1/20 0.38
CCR5 P51681 1/20 0.38
ALDH1A1 P00352 1/20 0.38

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
SCHEMBL1105902 0.93 ROCK2 (0.41) ROCK2CASRTRPV6DRD4ROCK1
SCHEMBL1106032 0.91 CASR (0.45) CASRDRD4CCR5
SCHEMBL1105900 0.90 CASR (0.42) ROCK2CASRTRPV6ROCK1CCR5
SCHEMBL1106035 0.86 ACKR3 (0.46) ROCK2CASRDRD4ROCK1
SCHEMBL1106062 0.86 CASR (0.42) CASRDRD4CCR5
SCHEMBL1105968 0.85 ACKR3 (0.46) ROCK2CASRDRD4ROCK1CCR5
SCHEMBL1105888 0.85 CCR5 (0.44) CASRDRD4CCR5
SCHEMBL1106057 0.85 DRD2 (0.42) CASR
SCHEMBL1105965 0.85 CASR (0.42) ROCK2CASRROCK1CCR5
SCHEMBL1105896 0.85 ACHE (0.43) CASR

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 5 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
EP-2085383-A1 PIPERIDINE DERIVATIVES OR SALTS THEREOF Astellas Pharma Inc. (JP) 2009-08-05 EP 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 4415/4885CASR 1/4885TRPV6 50/4885

“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.