SCHEMBL4004741

SCHEMBL4004741

CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc2c(=O)[nH]ccc2c1

nearest known ligand 0.60

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CYP1A2 P05177 3/20 0.53
CYP3A4 P08684 3/20 0.53
CYP2C19 P33261 3/20 0.53
CYP2C9 P11712 2/20 0.53
CYP2D6 P10635 2/20 0.53
MAPT P10636 4/20 0.48
ALDH1A1 P00352 2/20 0.48
KDM4E B2RXH2 1/20 0.48
USP2 O75604 1/20 0.48
HPGD P15428 1/20 0.48
TSHR P16473 1/20 0.48
MAPK1 P28482 1/20 0.48
NPSR1 Q6W5P4 1/20 0.48
HSD17B10 Q99714 1/20 0.48
ROCK2 O75116 6/20 0.47
TP53 P04637 2/20 0.46
PPARA Q07869 2/20 0.44
ADORA3 P0DMS8 1/20 0.44
ADORA2A P29274 1/20 0.44
POLB P06746 1/20 0.44

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
SCHEMBL20882072 0.90 ROCK2 (0.47) CYP1A2CYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL22221515 0.81 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL22221666 0.79 CYP1A2 (0.51) CYP1A2CYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL4008459 0.79 ROCK2 (0.58) MAPTALDH1A1ROCK2TP53MEN1
SCHEMBL2610067 0.78 CYP1A2 (0.81) CYP1A2CYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL4009174 0.78 ROCK2 (0.55) CYP1A2ROCK2ROCK1
SCHEMBL22221546 0.77 CYP1A2 (0.54) CYP1A2CYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL4005285 0.77 ROCK2 (0.54) CYP1A2ROCK2ROCK1
SCHEMBL22221597 0.74 PPARA (0.57) CYP1A2CYP3A4CYP2C19CYP2C9CYP2D6
SCHEMBL31005743 0.74 ROCK2 (0.60) CYP1A2KDM4EROCK2GAAROCK1

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 26 patents — showing the first 20. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8809326-B2 Isoquinolinone Rho kinase inhibitors AERIE PHARMACEUTICALS, INC. (US) 2014-08-19 US claimed
EP-2068878-A2 RHO KINASE INHIBITORS Boehringer Ingelheim International GmbH (DE) 2009-06-17 EP claimed
US-20080161297-A1 e.g. N-(7-Chloro-1-oxo-1,2-dihydro-isoquinolin-6-yl)-2-dimethylamino-2-phenyl-acetamide; hypertension, atherosclerosis, restenosis, stroke, heart failure, coronary vasospasm, cerebral vasospasm, ischemia/reperfusion injury, pulmonary hypertension, angina, myocardial infarction, ALCON INC. (CH) 2008-07-03 US claimed
WO-2008036540-A2 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-03-27 WO claimed
US-10624882-B2 Rho kinase inhibitors AERIE PHARMACEUTICALS, INC. (US) 2020-04-21 US disclosed
US-10624882-B2 Rho kinase inhibitors AERIE PHARMACEUTICALS, INC. (US) 2020-04-21 US disclosed
EP-2068878-B1 RHO KINASE INHIBITORS AERIE PHARMACEUTICALS INC (US) 2019-04-10 EP disclosed
US-20180344723-A1 RHO KINASE INHIBITORS ALCON INC. (CH) 2018-12-06 US disclosed
US-20160243102-A1 RHO KINASE INHIBITORS ALCON INC. (CH) 2016-08-25 US disclosed
US-20160243102-A1 RHO KINASE INHIBITORS ALCON INC. (CH) 2016-08-25 US disclosed
US-20160243102-A1 RHO KINASE INHIBITORS ALCON INC. (CH) 2016-08-25 US disclosed
US-20150297581-A1 RHO KINASE INHIBITORS ALCON INC. (CH) 2015-10-22 US disclosed
US-8809326-B2 Isoquinolinone Rho kinase inhibitors AERIE PHARMACEUTICALS, INC. (US) 2014-08-19 US disclosed
US-8809326-B2 Isoquinolinone Rho kinase inhibitors AERIE PHARMACEUTICALS, INC. (US) 2014-08-19 US disclosed
EP-2068878-A2 RHO KINASE INHIBITORS Boehringer Ingelheim International GmbH (DE) 2009-06-17 EP disclosed
US-20080161297-A1 e.g. N-(7-Chloro-1-oxo-1,2-dihydro-isoquinolin-6-yl)-2-dimethylamino-2-phenyl-acetamide; hypertension, atherosclerosis, restenosis, stroke, heart failure, coronary vasospasm, cerebral vasospasm, ischemia/reperfusion injury, pulmonary hypertension, angina, myocardial infarction, ALCON INC. (CH) 2008-07-03 US disclosed
US-20080161297-A1 e.g. N-(7-Chloro-1-oxo-1,2-dihydro-isoquinolin-6-yl)-2-dimethylamino-2-phenyl-acetamide; hypertension, atherosclerosis, restenosis, stroke, heart failure, coronary vasospasm, cerebral vasospasm, ischemia/reperfusion injury, pulmonary hypertension, angina, myocardial infarction, ALCON INC. (CH) 2008-07-03 US disclosed
US-20080161297-A1 e.g. N-(7-Chloro-1-oxo-1,2-dihydro-isoquinolin-6-yl)-2-dimethylamino-2-phenyl-acetamide; hypertension, atherosclerosis, restenosis, stroke, heart failure, coronary vasospasm, cerebral vasospasm, ischemia/reperfusion injury, pulmonary hypertension, angina, myocardial infarction, ALCON INC. (CH) 2008-07-03 US disclosed
WO-2008036540-A2 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-03-27 WO disclosed
WO-2008036540-A2 RHO KINASE INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-03-27 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 (5 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-20160243102-A1 RHO KINASE INHIBITORS ROCK1, ROCK2, CIT CYP1A2 2349/4885CYP3A4 2991/4885CYP2C19 2352/4885
US-20150297581-A1 RHO KINASE INHIBITORS ROCK1, ROCK2, CIT CYP1A2 2349/4885CYP3A4 2991/4885CYP2C19 2352/4885
US-10624882-B2 Rho kinase inhibitors ROCK1, ROCK2, CIT CYP1A2 2349/4885CYP3A4 2991/4885CYP2C19 2352/4885
US-20180344723-A1 RHO KINASE INHIBITORS ROCK1, ROCK2, CIT CYP1A2 2349/4885CYP3A4 2991/4885CYP2C19 2352/4885
US-20080161297-A1 e.g. N-(7-Chloro-1-oxo-1,2-dihydro-isoquinolin-6-yl)-2-dimethylamino-2-phenyl-acetamide; hypertension, atherosclerosis, restenosis, stroke, heart failure, coronary vasospasm, cerebral vasospasm, ischemia/reperfusion injury, pulmonary hypertension, angina, myocardial infarction, ROCK1, ROCK2, ARHGDIA CYP1A2 2733/4885CYP3A4 4054/4885CYP2C19 3231/4885

“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.