SCHEMBL110896

SCHEMBL110896

COC(=O)c1ccc(C#N)c(-c2cncc(C=O)c2)c1

nearest known ligand 0.43

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 1/20 0.43
CYP2A6 P11509 1/20 0.42
ATM Q13315 1/20 0.39
CYP11B2 P19099 5/20 0.39
CYP11B1 P15538 4/20 0.39
CYP19A1 P11511 1/20 0.39
HDAC1 Q13547 4/20 0.39
KDM1A O60341 3/20 0.39
HDAC6 Q9UBN7 3/20 0.39
PDGFRB P09619 1/20 0.37
KDR P35968 1/20 0.37
HCRTR1 O43613 1/20 0.37
HCRTR2 O43614 1/20 0.37
SLC2A1 P11166 1/20 0.37
ERN1 O75460 1/20 0.36
XDH P47989 1/20 0.35

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
SCHEMBL2127568 0.81 CYP11B1 (0.60) ALDH1A1CYP11B2CYP11B1CYP19A1SLC2A1
SCHEMBL109515 0.80 KCNH2 (0.38) ALDH1A1CYP2A6CYP11B2CYP11B1CYP19A1
SCHEMBL2143677 0.79 ALDH1A1 (0.43) ALDH1A1CYP2A6ATMCYP11B2CYP11B1
SCHEMBL8155327 0.76 PTGS2 (0.54) ALDH1A1PDGFRBKDRXDH
SCHEMBL7569920 0.75 TDP1 (0.53) ALDH1A1ATMKDM1AXDH
SCHEMBL30877906 0.74 CA1 (0.54) XDH
SCHEMBL29663125 0.74 CA1 (0.54) XDH
SCHEMBL2475641 0.73 ATM (0.62) ALDH1A1CYP2A6ATMCYP11B2CYP11B1
SCHEMBL29525113 0.73 ATM (0.62) ALDH1A1CYP2A6ATMCYP11B2CYP11B1
SCHEMBL111502 0.73 KDM4E (0.55) ALDH1A1CYP2A6ATMCYP11B2CYP11B1

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-2424843-B1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2014-03-26 EP disclosed
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
EP-2424843-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES Novartis AG (CH) 2012-03-07 EP disclosed
WO-2010125402-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2010-11-04 WO disclosed
WO-2010125402-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2010-11-04 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 (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 ALDH1A1 3598/4885CYP2A6 1987/4885ATM 290/4885

“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.