SCHEMBL720101

SCHEMBL720101

CC1CN(c2cc(Nc3ccc(Sc4ccncc4)c(F)c3)nc(N)n2)CC(C)O1

nearest known ligand 0.63

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 11/20 0.63
ROCK1 Q13464 3/20 0.37
AURKA O14965 1/20 0.37
PIK3CA P42336 1/20 0.35
CYP3A4 P08684 2/20 0.34
MAP3K12 Q12852 1/20 0.34
HRH4 Q9H3N8 1/20 0.34
GALR2 O43603 1/20 0.34
GALR1 P47211 1/20 0.34

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
SCHEMBL3366157 0.83 ROCK2 (0.60) ROCK2HRH4
SCHEMBL3364905 0.82 ROCK2 (0.59) ROCK2HRH4
SCHEMBL13115584 0.81 ROCK1 (0.57) ROCK2ROCK1CYP3A4HRH4
SCHEMBL3364521 0.80 ROCK2 (0.59) ROCK2ROCK1AURKAHRH4GALR2
SCHEMBL3365177 0.80 ROCK2 (0.61) ROCK2CYP3A4GALR2GALR1
SCHEMBL13116038 0.78 ROCK2 (0.66) ROCK2ROCK1CYP3A4
SCHEMBL10036351 0.78 ROCK2 (0.79) ROCK2ROCK1CYP3A4
SCHEMBL5254355 0.78 ROCK2 (1.00) ROCK2ROCK1CYP3A4
SCHEMBL10036350 0.78 ROCK2 (0.79) ROCK2ROCK1CYP3A4
Trifluoroacetic Acid SCHEMBL6219796 0.77 ROCK2 (0.50) ROCK2ROCK1AURKACYP3A4MAP3K12

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 ROCK2 3/4885ROCK1 2/4885AURKA 1015/4885
US-20040002508-A1 Antitumor agents; anticancer agents; sexual disorders; cardiovascular disorders CIT, ROCK1, RHOT2 ROCK2 5/4885ROCK1 2/4885AURKA 591/4885

“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.