SCHEMBL724445

SCHEMBL724445

Nc1nc(Nc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)cc(-c2ccccc2)n1

nearest known ligand 0.58

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
AGPAT2 O15120 2/20 0.58
ROCK2 O75116 5/20 0.57
HRH4 Q9H3N8 5/20 0.46
KDM4E B2RXH2 1/20 0.43
HSP90AA1 P07900 1/20 0.43
HSP90AB1 P08238 1/20 0.43
ADORA2A P29274 1/20 0.41
ADORA1 P30542 1/20 0.41
TP53 P04637 3/20 0.41
MAPT P10636 3/20 0.41
AURKA O14965 1/20 0.41
PDPK1 O15530 1/20 0.41
TGFBR1 P36897 1/20 0.41
ROCK1 Q13464 1/20 0.41
AURKB Q96GD4 1/20 0.41
HPGD P15428 1/20 0.41
ALOX15 P16050 1/20 0.41
TSHR P16473 1/20 0.41
MAPK1 P28482 1/20 0.41
HTT P42858 1/20 0.41

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
SCHEMBL5253438 0.95 ROCK2 (0.61) AGPAT2ROCK2HRH4ROCK1AURKB
SCHEMBL10036314 0.90 ROCK2 (0.52) AGPAT2ROCK2HSP90AA1HSP90AB1ADORA2A
SCHEMBL10036354 0.88 ROCK2 (0.68) AGPAT2ROCK2ROCK1AURKB
SCHEMBL5256872 0.85 ROCK2 (0.66) AGPAT2ROCK2HRH4KDM4EHSP90AA1
SCHEMBL5253850 0.83 POLA1 (0.57) AGPAT2ROCK2MAPTAURKAPDPK1
SCHEMBL5256438 0.81 ROCK2 (0.71) AGPAT2ROCK2MAPTTGFBR1KMT2A
SCHEMBL10036355 0.81 ROCK2 (0.75) AGPAT2ROCK2HRH4AURKAPDPK1
SCHEMBL10036306 0.80 ROCK2 (0.72) AGPAT2ROCK2MAPTAURKAPDPK1
SCHEMBL10036309 0.78 ROCK2 (0.92) AGPAT2ROCK2HRH4ADORA2AADORA1
SCHEMBL14340751 0.78 POLA1 (0.53) AGPAT2ROCK2MAPTAURKAPDPK1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1470121-B1 PYRIMIDINE DERIVATIVES AS RHO-KINASE INHIBITORS BAYER HEALTHCARE LLC (US) 2012-07-11 EP claimed
US-20120053179-A1 Rho-Kinase Inhibitors NAGARATHNAM DHANAPALAN (US) 2012-03-01 US claimed
US-20050192304-A1 Rho-kinase inhibitors BAYER HEALTHCARE LLC 2005-09-01 US claimed
US-6924290-B2 Rho-kinase inhibitors BAYER PHARMACEUTICALS CORPORATION (US) 2005-08-02 US claimed
EP-1470121-A1 PYRIMIDINE DERIVATIVES AS RHO-KINASE INHIBITORS Bayer Pharmaceuticals Corporation (US) 2004-10-27 EP claimed
US-20040002508-A1 Antitumor agents; anticancer agents; sexual disorders; cardiovascular disorders BAYER CORPORATION 2004-01-01 US claimed
WO-2003062225-A1 PYRIMIDINE DERIVATIVES AS RHO-KINASE INHIBITORS BAYER PHARMACEUTICALS CORPORATION (US) 2003-07-31 WO claimed
EP-1470121-B1 PYRIMIDINE DERIVATIVES AS RHO-KINASE INHIBITORS BAYER HEALTHCARE LLC (US) 2012-07-11 EP disclosed
US-20120053179-A1 Rho-Kinase Inhibitors NAGARATHNAM DHANAPALAN (US) 2012-03-01 US disclosed
US-20120053179-A1 Rho-Kinase Inhibitors NAGARATHNAM DHANAPALAN (US) 2012-03-01 US disclosed
US-20120053179-A1 Rho-Kinase Inhibitors NAGARATHNAM DHANAPALAN (US) 2012-03-01 US disclosed
US-6924290-B2 Rho-kinase inhibitors BAYER PHARMACEUTICALS CORPORATION (US) 2005-08-02 US disclosed
US-20040002508-A1 Antitumor agents; anticancer agents; sexual disorders; cardiovascular disorders BAYER CORPORATION 2004-01-01 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 (3 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-20120053179-A1 Rho-Kinase Inhibitors CIT, ROCK1, ROCK2 AGPAT2 3201/4885ROCK2 3/4885HRH4 4153/4885
US-20040002508-A1 Antitumor agents; anticancer agents; sexual disorders; cardiovascular disorders CIT, ROCK1, RHOT2 AGPAT2 3057/4885ROCK2 5/4885HRH4 4574/4885
US-20050192304-A1 Rho-kinase inhibitors CIT, ROCK1, ROCK2 AGPAT2 3201/4885ROCK2 3/4885HRH4 4153/4885

“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.