SCHEMBL1838633

SCHEMBL1838633

Nc1nccc(-c2c[nH]c3nccc(N4CCC5(CCNC5)C4)c23)n1

nearest known ligand 0.66

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ROCK1 Q13464 18/20 0.66
CDC42BPB Q9Y5S2 18/20 0.66
ROCK2 O75116 9/20 0.60
CDC42BPA Q5VT25 6/20 0.56
CCNT1 O60563 2/20 0.48
CCNA2 P20248 2/20 0.48
CDK2 P24941 2/20 0.48
CDK9 P50750 2/20 0.48
CCNA1 P78396 2/20 0.48
CDK5 Q00535 2/20 0.48
CDK5R1 Q15078 2/20 0.48

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
SCHEMBL1840375 0.87 CCNT1 (0.55) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1840503 0.83 ROCK1 (0.55) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1839600 0.83 CCNT1 (0.53) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL2244887 0.82 ROCK1 (0.48) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1839432 0.82 ROCK1 (0.54) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1839652 0.80 CCNT1 (0.48) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1836783 0.80 CCNT1 (0.54) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1842027 0.80 CCNT1 (0.54) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL1841471 0.80 ROCK1 (0.49) ROCK1CDC42BPBROCK2CDC42BPACCNT1
SCHEMBL24672778 0.80 ROCK1 (1.00) ROCK1CDC42BPBROCK2CDC42BPA

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
JP-2011526931-A 2011-10-20 JP claimed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US claimed
EP-2320895-A2 CDK MODULATORS Exelixis, Inc. (US) 2011-05-18 EP claimed
WO-2010003133-A2 CDK MODULATORS EXELIXIS INC. (US) 2010-01-07 WO claimed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 US disclosed
US-20110201599-A1 CDK Modulators EXELIXIS, INC. (US) 2011-08-18 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 (1 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-20110201599-A1 CDK Modulators CDK3, CDK1, CDKL1 ROCK1 759/4885CDC42BPB 630/4885ROCK2 1231/4885

“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.