SCHEMBL3580875

SCHEMBL3580875

O=C(c1nc(Nc2ccc3[nH]ncc3c2)c2ccccc2n1)N1CCOCC1

nearest known ligand 0.53

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 12/20 0.53
TGFBR1 P36897 1/20 0.50
ROCK1 Q13464 3/20 0.49
PIK3CA P42336 2/20 0.49
PAK4 O96013 2/20 0.48
GRM4 Q14833 2/20 0.47
CLK2 P49760 1/20 0.46
BLK P51451 1/20 0.46
CSNK2A1 P68400 1/20 0.46
STK3 Q13188 1/20 0.46
DYRK1A Q13627 1/20 0.46
AURKB Q96GD4 1/20 0.46
CLK4 Q9HAZ1 1/20 0.46
STK17A Q9UEE5 1/20 0.46
CDK2 P24941 1/20 0.46
FLT3 P36888 1/20 0.46
CCNA1 P78396 1/20 0.46

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
SCHEMBL22201290 0.82 PIK3CA (0.65) ROCK2TGFBR1PIK3CA
SCHEMBL11920214 0.81 ROCK2 (0.71) ROCK2TGFBR1ROCK1PIK3CACLK2
SCHEMBL3584760 0.81 ROCK2 (0.60) ROCK2TGFBR1ROCK1PAK4CLK2
SCHEMBL13316077 0.81 ROCK2 (0.65) ROCK2TGFBR1ROCK1PAK4CLK2
SCHEMBL876826 0.81 ROCK2 (0.69) ROCK2TGFBR1ROCK1CLK2BLK
SCHEMBL3578867 0.79 ROCK2 (0.60) ROCK2TGFBR1ROCK1PAK4CLK2
SCHEMBL5421988 0.79 ROCK2 (0.58) ROCK2ROCK1PIK3CAPAK4GRM4
SCHEMBL877207 0.78 ROCK2 (0.74) ROCK2ROCK1PIK3CACLK2BLK
SCHEMBL3582009 0.77 ROCK2 (0.55) ROCK2TGFBR1ROCK1PAK4CLK2
SCHEMBL22201650 0.77 PIK3CA (0.56) ROCK2TGFBR1ROCK1PIK3CAGRM4

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
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
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

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 3/4885TGFBR1 1599/4885ROCK1 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 8/4885TGFBR1 1926/4885ROCK1 6/4885
US-20100137324-A1 RHO-KINASE INHIBITORS CIT, ROCK1, ROCK2 ROCK2 3/4885TGFBR1 1599/4885ROCK1 2/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA ROCK2 2/4885TGFBR1 644/4885ROCK1 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.