SCHEMBL3576178

SCHEMBL3576178

Clc1ccccc1N1CCN(c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)CC1

nearest known ligand 0.61

Predicted protein targets (top 8)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 10/20 0.61
TRPV1 Q8NER1 3/20 0.57
ROCK1 Q13464 3/20 0.56
HTR2A P28223 3/20 0.53
TGFBR1 P36897 1/20 0.52
HTR2C P28335 1/20 0.50
HRH4 Q9H3N8 1/20 0.49
PIK3CA P42336 1/20 0.48

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
SCHEMBL3582369 0.88 HTR2A (0.67) ROCK2ROCK1HTR2ATGFBR1HTR2C
SCHEMBL3580823 0.87 ROCK2 (0.64) ROCK2ROCK1HTR2ATGFBR1HTR2C
SCHEMBL22201371 0.86 ROCK2 (0.68) ROCK2ROCK1HTR2ATGFBR1
SCHEMBL22201290 0.85 PIK3CA (0.65) ROCK2HTR2ATGFBR1HTR2CPIK3CA
SCHEMBL20774821 0.83 ROCK2 (0.71) ROCK2ROCK1HTR2ATGFBR1
SCHEMBL30611459 0.83 ROCK2 (0.71) ROCK2ROCK1HTR2ATGFBR1
SCHEMBL3579466 0.80 ROCK2 (0.56) ROCK2ROCK1HTR2ATGFBR1HTR2C
SCHEMBL29445613 0.79 TGFBR1 (0.63) ROCK2ROCK1TGFBR1
SCHEMBL3586643 0.79 TGFBR1 (0.63) ROCK2ROCK1TGFBR1
SCHEMBL3577643 0.77 PAK4 (0.58) ROCK2TGFBR1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20100137324-A1 RHO-KINASE INHIBITORS NAGARATHNAM DHANAPHALAN 2010-06-03 US claimed
US-20060142313-A1 Rho-kinase inhibitors BAYER HEALTHCARE LLC 2006-06-29 US claimed
EP-1370553-B1 RHO-KINASE INHIBITORS BAYER AG (US) 2006-05-10 EP claimed
EP-1370553-A2 RHO-KINASE INHIBITORS Bayer Corporation (US) 2003-12-17 EP claimed
US-20030125344-A1 Preferrably (indazol-5-yl)-4-quinazolinamine derivatives; antitumor agents, treating erectile dysfunction, and coronary heart disease BAYER CORPORATION 2003-07-03 US claimed
WO-2002076976-A2 RHO-KINASE INHIBITORS BAYER CORPORATION (US) 2002-10-03 WO claimed
US-20100137324-A1 RHO-KINASE INHIBITORS NAGARATHNAM DHANAPHALAN 2010-06-03 US disclosed
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION UNITED THERAPEUTICS CORPORATION 2009-02-05 US disclosed
WO-2008049000-A2 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION UNITED THERAPEUTICS CORPORATION (US) 2008-04-24 WO disclosed
US-20060142313-A1 Rho-kinase inhibitors BAYER HEALTHCARE LLC 2006-06-29 US disclosed
EP-1370553-B1 RHO-KINASE INHIBITORS BAYER AG (US) 2006-05-10 EP disclosed
EP-1370553-A2 RHO-KINASE INHIBITORS Bayer Corporation (US) 2003-12-17 EP disclosed
US-20030125344-A1 Preferrably (indazol-5-yl)-4-quinazolinamine derivatives; antitumor agents, treating erectile dysfunction, and coronary heart disease BAYER CORPORATION 2003-07-03 US disclosed
WO-2002076976-A2 RHO-KINASE INHIBITORS BAYER CORPORATION (US) 2002-10-03 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 (4 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-20060142313-A1 Rho-kinase inhibitors CIT, ROCK1, ROCK2 ROCK2 3/4885TRPV1 4356/4885ROCK1 2/4885
US-20030125344-A1 Preferrably (indazol-5-yl)-4-quinazolinamine derivatives; antitumor agents, treating erectile dysfunction, and coronary heart disease CIT, PDE3A, PDE2A ROCK2 8/4885TRPV1 3722/4885ROCK1 6/4885
US-20100137324-A1 RHO-KINASE INHIBITORS CIT, ROCK1, ROCK2 ROCK2 3/4885TRPV1 4356/4885ROCK1 2/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA ROCK2 2/4885TRPV1 4606/4885ROCK1 1/4885

“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.