SCHEMBL3102020

SCHEMBL3102020

COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(C)c3)cc2)c1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 18/20 1.00
ROCK2 O75116 16/20 1.00
PRKG1 Q13976 8/20 0.79
PRKACA P17612 7/20 0.79
CYP3A4 P08684 4/20 0.79
AKT1 P31749 4/20 0.79
CYP2C9 P11712 3/20 0.79
CYP2D6 P10635 3/20 0.79
PRKACG P22612 2/20 0.79
PRKACB P22694 2/20 0.79
GSK3A P49840 5/20 0.78
GSK3B P49841 5/20 0.78
PRKX P51817 5/20 0.78
RPS6KB1 P23443 4/20 0.78
MAPK1 P28482 4/20 0.78
PRKCD Q05655 4/20 0.78
PKN2 Q16513 4/20 0.78
CLK4 Q9HAZ1 4/20 0.78
SGK2 Q9HBY8 4/20 0.78
PRKCG P05129 3/20 0.78

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
SCHEMBL3111226 0.88 ROCK1 (1.00) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL3109507 0.88 ROCK2 (1.00) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL3098471 0.88 ROCK1 (0.78) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL3111937 0.88 ROCK1 (1.00) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL29249176 0.88 ROCK1 (1.00) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL3101783 0.88 ROCK1 (1.00) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL12650367 0.85 ROCK2 (0.74) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL1492958 0.85 ROCK2 (0.74) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL27809653 0.85 ROCK2 (0.74) ROCK1ROCK2PRKG1PRKACACYP3A4
SCHEMBL5213926 0.81 ROCK1 (0.68) ROCK1ROCK2PRKG1PRKACACYP3A4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20150105386-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS ABBVIE DEUTSCHLAND (DE) 2015-04-16 US disclosed
US-8895749-B2 4-(4-pyridinyl)-benzamides and their use as rock activity modulators ABBVIE INC. (US) 2014-11-25 US disclosed
US-20130310378-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS ABBVIE INC. (US) 2013-11-21 US disclosed
US-8445686-B2 4-(4-pyridinyl)-benzamides and their use as rock activity modulators ABBVIE INC. (US) 2013-05-21 US disclosed
US-20100273828-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS ABBVIE DEUTSCHLAND GMBH & CO KG (DE) 2010-10-28 US disclosed
EP-2193119-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS Abbott GmbH & Co. KG (DE) 2010-06-09 EP disclosed
WO-2009027392-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS ABBOTT GMBH & CO. KG (DE) 2009-03-05 WO 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 (3 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-20130310378-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS GABRR3, ROCK1, ROCK2 ROCK1 2/4885ROCK2 3/4885PRKG1 262/4885
US-20150105386-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS GABRR3, ROCK1, ROCK2 ROCK1 2/4885ROCK2 3/4885PRKG1 259/4885
US-20100273828-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS GABRR3, ROCK1, ROCK2 ROCK1 2/4885ROCK2 3/4885PRKG1 262/4885

“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.