SCHEMBL3589266

SCHEMBL3589266

COc1cc2nc(NCc3ccc(C(F)(F)F)cc3)nc(Nc3ccc4[nH]ncc4c3)c2cc1OC

nearest known ligand 0.57

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
RET P07949 2/20 0.57
ABCG2 Q9UNQ0 2/20 0.53
ROCK2 O75116 1/20 0.48
GSK3A P49840 1/20 0.48
GSK3B P49841 1/20 0.48
ROCK1 Q13464 1/20 0.48
PRKG1 Q13976 1/20 0.48
CLK4 Q9HAZ1 1/20 0.48
KDR P35968 1/20 0.48
PAK4 O96013 9/20 0.48
NTRK1 P04629 1/20 0.47
EGFR P00533 1/20 0.46
HTR2A P28223 1/20 0.44
HTR2C P28335 1/20 0.44
SLC2A1 P11166 1/20 0.44
CTNNB1 P35222 1/20 0.43
TCF7L2 Q9NQB0 1/20 0.43
PTK2 Q05397 1/20 0.42
PTK2B Q14289 1/20 0.42

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
SCHEMBL3581389 0.91 RET (0.61) RETABCG2ROCK2GSK3AGSK3B
SCHEMBL3578468 0.91 RET (0.54) RETABCG2ROCK2GSK3AGSK3B
SCHEMBL3577677 0.90 ABCG2 (0.63) RETABCG2KDRPAK4EGFR
SCHEMBL3578669 0.88 RET (0.61) RETABCG2ROCK2GSK3AGSK3B
SCHEMBL3591149 0.85 RET (0.58) RETABCG2KDRPAK4EGFR
SCHEMBL13154704 0.83 RET (0.70) RETABCG2ROCK2ROCK1KDR
SCHEMBL5737512 0.82 RET (0.59) RETABCG2KDRPAK4NTRK1
SCHEMBL3584860 0.82 RET (0.59) RETABCG2ROCK2ROCK1KDR
SCHEMBL13154696 0.82 RET (0.63) RETABCG2ROCK2KDRPAK4
SCHEMBL3582163 0.82 RET (0.58) RETABCG2KDRPAK4NTRK1

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-B1 RHO-KINASE INHIBITORS BAYER AG (US) 2006-05-10 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
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
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 RET 801/4885ABCG2 3107/4885ROCK2 3/4885
US-20030125344-A1 Preferrably (indazol-5-yl)-4-quinazolinamine derivatives; antitumor agents, treating erectile dysfunction, and coronary heart disease CIT, PDE3A, PDE2A RET 1575/4885ABCG2 1193/4885ROCK2 8/4885
US-20100137324-A1 RHO-KINASE INHIBITORS CIT, ROCK1, ROCK2 RET 801/4885ABCG2 3107/4885ROCK2 3/4885
US-20090036465-A1 COMBINATION THERAPY FOR PULMONARY ARTERIAL HYPERTENSION ROCK1, ROCK2, RHOA RET 246/4885ABCG2 4736/4885ROCK2 2/4885

“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.