SCHEMBL3713992

SCHEMBL3713992

CN(C)CCOc1cc(-c2cn[nH]c2)ccc1N

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 17/20 1.00
ROCK1 Q13464 2/20 0.48
AKT1 P31749 1/20 0.48
CDC42BPA Q5VT25 2/20 0.47
NTRK1 P04629 1/20 0.46
KDM4E B2RXH2 1/20 0.45
MEN1 O00255 1/20 0.45
ALDH1A1 P00352 1/20 0.45
POLB P06746 1/20 0.45
MAPT P10636 1/20 0.45
HPGD P15428 1/20 0.45
MAPK1 P28482 1/20 0.45
KMT2A Q03164 1/20 0.45
HSD17B10 Q99714 1/20 0.45
L3MBTL1 Q9Y468 1/20 0.45

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
SCHEMBL20618761 0.86 ROCK2 (0.75) ROCK2ROCK1AKT1CDC42BPAKDM4E
SCHEMBL20611962 0.85 ROCK2 (0.74) ROCK2ROCK1AKT1CDC42BPA
SCHEMBL3714084 0.84 ROCK2 (0.71) ROCK2ROCK1AKT1CDC42BPA
SCHEMBL3713988 0.82 ROCK2 (0.69) ROCK2ROCK1AKT1CDC42BPA
SCHEMBL3801726 0.82 ROCK2 (0.69) ROCK2ROCK1KDM4EMEN1ALDH1A1
SCHEMBL3711719 0.81 ROCK2 (0.67) ROCK2ROCK1AKT1
SCHEMBL15995961 0.79 ROCK2 (0.65) ROCK2ROCK1AKT1CDC42BPAKDM4E
SCHEMBL29266032 0.79 ROCK2 (0.65) ROCK2NTRK1KDM4EMEN1ALDH1A1
SCHEMBL3806707 0.79 ROCK2 (0.65) ROCK2ROCK1CDC42BPANTRK1
SCHEMBL3723069 0.79 ROCK2 (0.65) ROCK2ROCK1KDM4EMEN1ALDH1A1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2961746-B1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS BRISTOL MYERS SQUIBB CO (US) 2018-01-03 EP disclosed
US-9828345-B2 Phenylpyrazole derivatives as potent ROCK1 and ROCK2 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-11-28 US disclosed
US-9828345-B2 Phenylpyrazole derivatives as potent ROCK1 and ROCK2 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-11-28 US disclosed
US-9828345-B2 Phenylpyrazole derivatives as potent ROCK1 and ROCK2 inhibitors BRISTOL-MYERS SQUIBB COMPANY (US) 2017-11-28 US disclosed
US-20160002172-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2016-01-07 US disclosed
US-20160002172-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2016-01-07 US disclosed
US-20160002172-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY 2016-01-07 US disclosed
EP-2961746-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS Bristol-Myers Squibb Company (US) 2016-01-06 EP disclosed
WO-2014134391-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-04 WO disclosed
WO-2014134391-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS BRISTOL-MYERS SQUIBB COMPANY (US) 2014-09-04 WO disclosed
EP-2234618-A1 BENZOPYRANS AND ANALOGS AS RHO KINASE INHIBITORS The Scripps Research Institute (US) 2010-10-06 EP disclosed
WO-2009079008-A1 BENZOPYRANS AND ANALOGS AS RHO KINASE INHIBITORS FENG YANGBO (US) 2009-06-25 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-20160002172-A1 PHENYLPYRAZOLE DERIVATIVES AS POTENT ROCK1 AND ROCK2 INHIBITORS ROCK1, ROCK2, MYLK ROCK2 2/4885ROCK1 1/4885AKT1 252/4885

“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.