SCHEMBL3584500

SCHEMBL3584500

Clc1ccc2c(Nc3ccc4[nH]ncc4c3)nc(-c3ccc(Br)cc3)nc2c1

nearest known ligand 0.51

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PAK4 O96013 3/20 0.51
TGFBR1 P36897 1/20 0.49
ROCK2 O75116 8/20 0.48
ABCG2 Q9UNQ0 3/20 0.46
ROCK1 Q13464 3/20 0.46
AURKA O14965 1/20 0.45
EGFR P00533 1/20 0.45
MKNK1 Q9BUB5 1/20 0.45
KDM1A O60341 1/20 0.44
PDE5A O76074 2/20 0.44
NOS1 P29475 1/20 0.44
CLK2 P49760 2/20 0.44
DYRK1A Q13627 2/20 0.44
CLK4 Q9HAZ1 2/20 0.44
STK17A Q9UEE5 2/20 0.44
BLK P51451 1/20 0.44
CSNK2A1 P68400 1/20 0.44
STK3 Q13188 1/20 0.44
AURKB Q96GD4 1/20 0.44
PRKD3 O94806 1/20 0.43

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
SCHEMBL3578380 0.93 PAK4 (0.52) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL3581577 0.90 TGFBR1 (0.54) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL3583464 0.90 ROCK2 (0.58) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL3586795 0.88 TGFBR1 (0.54) TGFBR1ROCK2ABCG2ROCK1EGFR
SCHEMBL3581521 0.87 ROCK2 (0.58) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL3590264 0.85 PAK4 (0.53) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL3578585 0.84 TGFBR1 (0.65) TGFBR1ROCK2ABCG2ROCK1PDE5A
SCHEMBL6925655 0.84 ROCK2 (0.54) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL3592877 0.84 TGFBR1 (0.54) PAK4TGFBR1ROCK2ABCG2ROCK1
SCHEMBL5736843 0.83 ROCK2 (0.56) PAK4TGFBR1ROCK2ABCG2ROCK1

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 PAK4 178/4885TGFBR1 1599/4885ROCK2 3/4885
US-20030125344-A1 Preferrably (indazol-5-yl)-4-quinazolinamine derivatives; antitumor agents, treating erectile dysfunction, and coronary heart disease CIT, PDE3A, PDE2A PAK4 351/4885TGFBR1 1926/4885ROCK2 8/4885
US-20100137324-A1 RHO-KINASE INHIBITORS CIT, ROCK1, ROCK2 PAK4 178/4885TGFBR1 1599/4885ROCK2 3/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA PAK4 414/4885TGFBR1 644/4885ROCK2 2/4885

“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.