SCHEMBL321814

SCHEMBL321814

C[C@@H](Oc1cccc(C(=O)Nc2nc3c(s2)CN(C)CC3)c1)C(=O)Nc1ccc(C#N)cc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 17/20 1.00
KDM4E B2RXH2 2/20 0.68
NPC1 O15118 1/20 0.66
CYP1A2 P05177 1/20 0.66
CYP2D6 P10635 1/20 0.66
HPGD P15428 1/20 0.66
CYP2C19 P33261 1/20 0.66
RAB9A P51151 1/20 0.66

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
SCHEMBL321266 1.00 ROCK2 (1.00) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL10069813 0.91 ROCK2 (0.83) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL10311368 0.91 ROCK2 (0.83) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL10277530 0.88 ROCK2 (0.78) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL10069994 0.86 ROCK2 (1.00) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL321267 0.85 ROCK2 (0.86) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL10070022 0.84 ROCK2 (1.00) ROCK2
SCHEMBL10070028 0.84 ROCK2 (1.00) ROCK2
SCHEMBL10070019 0.82 ROCK2 (1.00) ROCK2KDM4ENPC1CYP1A2CYP2D6
SCHEMBL308394 0.81 ROCK2 (0.73) ROCK2

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2590942-B1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2016-05-04 EP disclosed
EP-2590942-B1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2016-05-04 EP disclosed
US-9079880-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
US-9079880-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
US-9079880-B2 Rho kinase inhibitors BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2015-07-14 US disclosed
EP-2590942-A1 RHO KINASE INHIBITORS Boehringer Ingelheim International GmbH (DE) 2013-05-15 EP disclosed
US-20120178752-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-07-12 US disclosed
US-20120178752-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-07-12 US disclosed
US-20120178752-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-07-12 US disclosed
WO-2012006202-A1 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2012-01-12 WO 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-20120178752-A1 RHO KINASE INHIBITORS ROCK1, ROCK2, RHOA ROCK2 2/4885KDM4E 1831/4885NPC1 548/4885

“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.