SCHEMBL719084

SCHEMBL719084

Nc1nc(N)c2c(n1)CCCCC2c1ccc(Sc2ccncc2)cc1

nearest known ligand 0.39

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
HRH3 Q9Y5N1 2/20 0.39
ROCK2 O75116 1/20 0.34
DDAH1 O94760 1/20 0.33
NOS1 P29475 1/20 0.33
KDM4E B2RXH2 2/20 0.32
ALDH1A1 P00352 2/20 0.32
HPGD P15428 2/20 0.32
HSD17B10 Q99714 2/20 0.32
MEN1 O00255 1/20 0.32
KMT2A Q03164 1/20 0.32
NPSR1 Q6W5P4 1/20 0.32
HRH4 Q9H3N8 1/20 0.30

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
SCHEMBL513995 0.79 DDB1 (0.40)
SCHEMBL720673 0.77 ROCK2 (0.43) ROCK2
SCHEMBL720145 0.74 ROCK1 (0.31)
SCHEMBL10036299 0.66 ROCK2 (0.49) HRH3ROCK2DDAH1NOS1KDM4E
SCHEMBL512091 0.66
SCHEMBL14340820 0.65 TUBB3 (0.47) HRH3ROCK2DDAH1NOS1KDM4E
SCHEMBL16703371 0.62 RAF1 (0.45) ALDH1A1
SCHEMBL29842473 0.62 CYP1A2 (0.62) ALDH1A1
SCHEMBL4421661 0.60 KDM4E (0.36) KDM4EALDH1A1
SCHEMBL512854 0.59 HRH3 (0.42) HRH3NOS1KDM4EALDH1A1

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 6 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-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

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (2 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 HRH3 3107/4885ROCK2 3/4885DDAH1 1535/4885
US-20040002508-A1 Antitumor agents; anticancer agents; sexual disorders; cardiovascular disorders CIT, ROCK1, RHOT2 HRH3 4175/4885ROCK2 5/4885DDAH1 1039/4885

“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.