SCHEMBL439622

SCHEMBL439622

O=C(Cc1ccc(OCCCC2CCNCC2)cc1)Nc1cc(-c2ccnc(Cl)c2)cs1

nearest known ligand 0.55

Predicted protein targets (top 12)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 10/20 0.55
CYP3A4 P08684 7/20 0.55
PRKACA P17612 4/20 0.55
CIT O14578 1/20 0.45
RPS6KA5 O75582 1/20 0.45
FLT3 P36888 1/20 0.45
GSK3B P49841 1/20 0.45
JAK3 P52333 1/20 0.45
ITGB3 P05106 9/20 0.43
ITGA2B P08514 9/20 0.43
ROCK2 O75116 1/20 0.43
RORC P51449 1/20 0.40

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
SCHEMBL439304 0.81 ROCK1 (0.66) ROCK1CYP3A4PRKACACITRPS6KA5
SCHEMBL438774 0.81 ROCK1 (0.66) ROCK1CYP3A4PRKACACITRPS6KA5
SCHEMBL436467 0.76 ROCK1 (0.66) ROCK1CYP3A4PRKACACITFLT3
SCHEMBL12123105 0.74 ROCK1 (0.59) ROCK1CYP3A4PRKACACITRPS6KA5
SCHEMBL12123109 0.74 ROCK1 (0.59) ROCK1CYP3A4PRKACACITRPS6KA5
SCHEMBL5924433 0.74 ROCK1 (0.62) ROCK1CYP3A4PRKACACITRPS6KA5
SCHEMBL439610 0.74 ROCK1 (0.49) ROCK1CYP3A4PRKACAROCK2
SCHEMBL436436 0.71 ROCK1 (1.00) ROCK1CYP3A4PRKACAROCK2
SCHEMBL12123150 0.71 ROCK1 (0.59) ROCK1CYP3A4PRKACAROCK2RORC
SCHEMBL439334 0.70 ROCK1 (0.74) ROCK1CYP3A4PRKACAROCK2RORC

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 1/4885CYP3A4 4395/4885PRKACA 99/4885
US-20120065213-A1 C-MET PROTEIN KINASE INHIBITORS MET, PRKCH, MYLK ROCK1 4/4885CYP3A4 3859/4885PRKACA 61/4885

“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.