SCHEMBL5658227

SCHEMBL5658227

Cc1cc(CC(N)C(=O)N2CCC(C3CCN(C)CC3)CC2)cc2cnn(C)c12

nearest known ligand 0.39

Predicted protein targets (top 7)

geneUniProtsupporting neighboursconfidence
OPRK1 P41145 4/20 0.39
CYP3A4 P08684 3/20 0.39
ROCK2 O75116 2/20 0.39
OPRD1 P41143 4/20 0.38
SMYD3 Q9H7B4 6/20 0.37
DPP4 P27487 2/20 0.34
CALCRL Q16602 1/20 0.34

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
SCHEMBL5660469 0.91 ROCK2 (0.39) OPRK1CYP3A4ROCK2OPRD1SMYD3
SCHEMBL5661169 0.89 CYP3A4 (0.41) OPRK1CYP3A4CALCRL
SCHEMBL5659318 0.89 CALCRL (0.40) OPRK1CYP3A4OPRD1CALCRL
SCHEMBL5659717 0.84 CALCA (0.39)
SCHEMBL5658225 0.83 OPRD1 (0.44) CYP3A4ROCK2OPRD1SMYD3DPP4
SCHEMBL5661149 0.82 CALCA (0.37) CYP3A4ROCK2CALCRL
SCHEMBL5659439 0.81 CALCRL (0.49) CYP3A4ROCK2CALCRL
SCHEMBL7012431 0.81 OPRK1 (0.44) OPRK1OPRD1SMYD3DPP4
SCHEMBL3279461 0.79 OPRK1 (0.47) OPRK1OPRD1SMYD3DPP4
SCHEMBL5659284 0.78 F10 (0.43) OPRK1CYP3A4ROCK2OPRD1SMYD3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20050227968-A1 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-13 US claimed
US-7205294-B2 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2007-04-17 US disclosed
US-20050227968-A1 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-10-13 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-20050227968-A1 Selected CGRP-antagonists process for preparing them and their use as pharmaceutical compositions BDKRB1, BDKRB2, CALCRL OPRK1 48/4885CYP3A4 1053/4885ROCK2 4518/4885

“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.