SCHEMBL3577599

SCHEMBL3577599

COc1cccc(Nc2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1

nearest known ligand 0.62

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
KDR P35968 1/20 0.62
NPY5R Q15761 1/20 0.60
PAK4 O96013 6/20 0.59
ROCK2 O75116 4/20 0.58
TGFBR1 P36897 1/20 0.58
KDM4E B2RXH2 1/20 0.57
HTT P42858 1/20 0.57
TAAR1 Q96RJ0 1/20 0.57
ULK1 O75385 1/20 0.57
ABCG2 Q9UNQ0 4/20 0.56
MEN1 O00255 1/20 0.56
KMT2A Q03164 1/20 0.56
ABCB1 P08183 2/20 0.55
PDE5A O76074 1/20 0.55
ROCK1 Q13464 1/20 0.54

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
SCHEMBL3582538 0.88 ULK1 (0.66) NPY5RPAK4ROCK2TGFBR1ULK1
SCHEMBL3587528 0.87 PAK4 (0.55) PAK4ROCK2TGFBR1ULK1ROCK1
SCHEMBL3579029 0.87 PIN1 (0.60) NPY5RPAK4ROCK2TGFBR1ULK1
SCHEMBL5735883 0.86 ULK1 (0.63) NPY5RPAK4ROCK2TGFBR1ULK1
SCHEMBL8889167 0.86 NPY5R (0.76) KDRNPY5RPAK4KDM4EHTT
SCHEMBL3583927 0.86 ROCK2 (0.58) NPY5RPAK4ROCK2TGFBR1KDM4E
SCHEMBL3585093 0.85 ULK1 (0.60) NPY5RPAK4ROCK2TGFBR1KDM4E
SCHEMBL3579380 0.85 ULK1 (0.62) KDRNPY5RPAK4ROCK2TGFBR1
SCHEMBL3590236 0.85 ROCK2 (0.78) ROCK2TGFBR1KDM4EABCG2MEN1
Hydrochloric Acid SCHEMBL8907425 0.85 HTT (0.75) KDRNPY5RPAK4KDM4EHTT

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 9 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-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
US-20060142313-A1 Rho-kinase inhibitors BAYER HEALTHCARE LLC 2006-06-29 US 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 KDR 1115/4885NPY5R 1125/4885PAK4 178/4885
US-20030125344-A1 Preferrably (indazol-5-yl)-4-quinazolinamine derivatives; antitumor agents, treating erectile dysfunction, and coronary heart disease CIT, PDE3A, PDE2A KDR 605/4885NPY5R 232/4885PAK4 351/4885
US-20100137324-A1 RHO-KINASE INHIBITORS CIT, ROCK1, ROCK2 KDR 1115/4885NPY5R 1125/4885PAK4 178/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA KDR 822/4885NPY5R 3316/4885PAK4 414/4885

“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.