SCHEMBL161780

SCHEMBL161780

COc1cccc(F)c1-c1cc(C(=O)c2nc3cc(C[N+]4([O-])CCOCC4)ccc3[nH]2)cc[n+]1[O-]

nearest known ligand 0.33

Predicted protein targets (top 11)

geneUniProtsupporting neighboursconfidence
ACACB O00763 1/20 0.33
PDE10A Q9Y233 5/20 0.33
MAPK14 Q16539 1/20 0.32
GRIN1 Q05586 1/20 0.31
GRIN2B Q13224 1/20 0.31
AURKA O14965 1/20 0.30
CDK1 P06493 1/20 0.30
CCNB1 P14635 1/20 0.30
CDK2 P24941 1/20 0.30
AURKB Q96GD4 1/20 0.30
BTK Q06187 1/20 0.30

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
SCHEMBL13076531 0.76 KDM4E (0.31) AURKACDK1CCNB1CDK2AURKB
SCHEMBL111015 0.73 PDE4B (0.45) AURKACDK1CCNB1CDK2AURKB
SCHEMBL113987 0.72 EGFR (0.47) AURKACDK1CCNB1CDK2AURKB
SCHEMBL111014 0.64 CDK1 (0.45) PDE10AAURKACDK1CCNB1CDK2
SCHEMBL111443 0.62 EGFR (0.59) PDE10ACDK1CCNB1CDK2
SCHEMBL112088 0.60 CDK4 (0.53) CDK1CCNB1CDK2AURKBBTK
SCHEMBL112997 0.60 CDK4 (0.36) PDE10ACDK1CCNB1CDK2
SCHEMBL2128881 0.59 NEK1 (0.37) PDE10A
SCHEMBL111992 0.57 HTR7 (0.58) PDE10A
SCHEMBL423218 0.56 USP2 (0.65) PDE10A

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-8598217-B2 Imidazole derivatives and their use as modulators of cyclin dependent kinases ASTEX THERAPEUTICS LTD. (GB) 2013-12-03 US claimed
US-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES ASTEX THERAPEUTICS LIMITED (GB) 2012-04-26 US claimed
EP-2424843-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES Novartis AG (CH) 2012-03-07 EP claimed
EP-2424843-B1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2014-03-26 EP disclosed
US-8598217-B2 Imidazole derivatives and their use as modulators of cyclin dependent kinases ASTEX THERAPEUTICS LTD. (GB) 2013-12-03 US disclosed
US-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES ASTEX THERAPEUTICS LIMITED (GB) 2012-04-26 US disclosed
US-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES ASTEX THERAPEUTICS LIMITED (GB) 2012-04-26 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-20120101064-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES CDK3, CCNI, CDK1 ACACB 4177/4885PDE10A 1459/4885MAPK14 308/4885

“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.