SCHEMBL3109328

SCHEMBL3109328

NC[C@H](NC(=O)c1ccc(-c2ccncc2)cc1)c1ccccc1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ROCK2 O75116 11/20 1.00
ROCK1 Q13464 9/20 1.00
GSK3B P49841 8/20 1.00
CLK4 Q9HAZ1 8/20 1.00
RPS6KA5 O75582 7/20 1.00
PRKG1 Q13976 7/20 1.00
PKN2 Q16513 7/20 1.00
GSK3A P49840 7/20 1.00
MAPK1 P28482 7/20 1.00
AKT1 P31749 6/20 1.00
PRKCD Q05655 6/20 1.00
PRKG2 Q13237 6/20 1.00
SGK2 Q9HBY8 6/20 1.00
NEK4 P51957 5/20 1.00
MAP4K4 O95819 5/20 1.00
RPS6KB1 P23443 5/20 1.00
CDC42BPA Q5VT25 5/20 1.00
CDK1 P06493 4/20 1.00
CDK2 P24941 4/20 1.00
RPS6KA3 P51812 4/20 1.00

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
SCHEMBL3105352 1.00 ROCK2 (1.00) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3112038 1.00 ROCK2 (1.00) ROCK2ROCK1GSK3BCLK4RPS6KA5
Hydrochloric Acid SCHEMBL15388827 0.99 ROCK2 (0.97) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3111276 0.88 ROCK2 (1.00) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3092517 0.88 ROCK2 (1.00) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3115519 0.87 ROCK1 (0.77) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL27928751 0.87 ROCK2 (0.77) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3103847 0.86 ROCK2 (0.78) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3111251 0.85 ROCK1 (1.00) ROCK2ROCK1GSK3BCLK4RPS6KA5
SCHEMBL3109522 0.85 ROCK1 (1.00) ROCK2ROCK1GSK3BCLK4RPS6KA5

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
CN-101903349-B 4- (4-pyridinyl) -benzamides and their use as ROCK activity modulators ABBOTT GMBH & CO KG 2014-01-08 CN claimed
US-8445686-B2 4-(4-pyridinyl)-benzamides and their use as rock activity modulators ABBVIE INC. (US) 2013-05-21 US claimed
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
CN-103896831-A 4-(4-pyridinyl)-benzamides and their use as rock activity modulators ABBVIE DEUTSCHLAND 2014-07-02 CN disclosed
CN-101903349-B 4- (4-pyridinyl) -benzamides and their use as ROCK activity modulators ABBOTT GMBH & CO KG 2014-01-08 CN 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
CN-101903349-A 4- (4-pyridinyl) -benzamides and their use as ROCK activity modulators ABBOTT GMBH & CO KG 2010-12-01 CN 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

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 ROCK2 3/4885ROCK1 2/4885GSK3B 301/4885
US-20150105386-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS GABRR3, ROCK1, ROCK2 ROCK2 3/4885ROCK1 2/4885GSK3B 303/4885
US-20100273828-A1 4-(4-PYRIDINYL)-BENZAMIDES AND THEIR USE AS ROCK ACTIVITY MODULATORS GABRR3, ROCK1, ROCK2 ROCK2 3/4885ROCK1 2/4885GSK3B 301/4885

“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.