SCHEMBL439254

SCHEMBL439254

COc1cccc(CC(=O)Nc2cc(-c3ccnc(F)c3)cs2)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 9)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 18/20 1.00
PRKACA P17612 13/20 1.00
CYP3A4 P08684 12/20 1.00
ROCK2 O75116 2/20 1.00
CYP2D6 P10635 1/20 0.69
CYP2C9 P11712 1/20 0.69
CYP2C19 P33261 1/20 0.69
MEN1 O00255 1/20 0.55
KMT2A Q03164 1/20 0.55

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
SCHEMBL436460 0.89 ROCK1 (0.80) ROCK1PRKACACYP3A4ROCK2
SCHEMBL439549 0.88 ROCK1 (1.00) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL436436 0.88 ROCK1 (1.00) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL12123095 0.87 ROCK1 (0.76) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL436463 0.85 ROCK1 (0.74) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL439293 0.85 ROCK1 (0.74) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL439597 0.83 ROCK1 (0.71) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL13213949 0.83 ROCK1 (0.70) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL437319 0.83 ROCK1 (0.70) ROCK1PRKACACYP3A4ROCK2CYP2D6
SCHEMBL436411 0.82 CYP3A4 (1.00) ROCK1PRKACACYP3A4ROCK2MEN1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8278306-B2 C-met protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-02 US disclosed
US-8278306-B2 C-met protein kinase inhibitors VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-10-02 US disclosed
US-20120065213-A1 C-MET PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-15 US disclosed
US-20120065213-A1 C-MET PROTEIN KINASE INHIBITORS VERTEX PHARMACEUTICALS INCORPORATED (US) 2012-03-15 US disclosed
US-8058271-B2 Selective inhibitors of rock protein kinase and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-11-15 US disclosed
US-8058271-B2 Selective inhibitors of rock protein kinase and uses thereof VERTEX PHARMACEUTICALS INCORPORATED (US) 2011-11-15 US disclosed
EP-2032562-B1 SELECTIVE INHIBITORS OF ROCK PROTEIN KINASE AND USES THEREOF VERTEX PHARMA (US) 2010-08-25 EP disclosed
WO-2007133622-A2 SELECTIVE INHIBITORS OF ROCK PROTEIN KINASE AND USES THEREOF VERTEX PHARMACEUTICALS INCORPORATED (US) 2007-11-22 WO disclosed
US-20070270386-A1 Selective inhibitors of rock protein kinase and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 US disclosed
US-20070270386-A1 Selective inhibitors of rock protein kinase and uses thereof VERTEX PHARMACEUTICALS INCORPORATED 2007-11-22 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 (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-20070270386-A1 Selective inhibitors of rock protein kinase and uses thereof ROCK1, ROCK2, MYLK ROCK1 1/4885PRKACA 99/4885CYP3A4 4395/4885
US-20120065213-A1 C-MET PROTEIN KINASE INHIBITORS MET, PRKCH, MYLK ROCK1 4/4885PRKACA 61/4885CYP3A4 3859/4885

“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.