SCHEMBL4020090

SCHEMBL4020090

CC(C)CC(O)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1I

nearest known ligand 0.58

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CDK1 P06493 13/20 0.58
CDK2 P24941 13/20 0.58
KDR P35968 9/20 0.58
CA2 P00918 4/20 0.58
CDK4 P11802 2/20 0.58
CDK7 P50613 2/20 0.58
CDK9 P50750 2/20 0.58
CCNT1 O60563 1/20 0.58
CCND1 P24385 1/20 0.58
CCNH P51946 1/20 0.58
CCNB1 P14635 2/20 0.57
CCNE1 P24864 2/20 0.57
IKBKB O14920 2/20 0.49
CA1 P00915 1/20 0.48
CA9 Q16790 1/20 0.48
CCNA2 P20248 1/20 0.46
CCNA1 P78396 1/20 0.46
SYK P43405 2/20 0.46

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
SCHEMBL4017023 0.88 CDK2 (0.58) CDK1CDK2KDRCA2CDK4
SCHEMBL4020087 0.83 CDK2 (0.63) CDK1CDK2KDRCA2CDK4
SCHEMBL5174690 0.83 CDK2 (0.63) CDK1CDK2KDRCA2CDK4
SCHEMBL4016887 0.83 CHEK1 (0.45) CDK2CCNA2CCNA1SYK
SCHEMBL4063720 0.76 CDK1 (0.77) CDK1CDK2KDRCA2CDK4
SCHEMBL4072361 0.76 CDK1 (0.77) CDK1CDK2KDRCA2CDK4
SCHEMBL4068157 0.76 CA2 (0.78) CDK1CDK2KDRCA2CDK4
SCHEMBL12390723 0.74 CDK1 (0.62) CDK1CDK2KDRCA2CDK4
SCHEMBL13648309 0.74 CDK1 (0.82) CDK1CDK2KDRCA2CDK4
SCHEMBL4057646 0.74 CDK1 (0.82) CDK1CDK2KDRCA2CDK4

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7598260-B2 CDK-inhibitory pyrimidines, their production and use as pharmaceutical agents BAYER SCHERING PHARMA AKTIENGESELLSCHAFT (DE) 2009-10-06 US disclosed
US-20080039447-A1 CDK-Inhibitory pyrimidines, their production and use as pharmaceutical agents BRUMBY THOMAS 2008-02-14 US disclosed
US-7291624-B2 CDK-inhibitory pyrimidines, their production and use as pharmaceutical agents BAYER SCHERING PHARMA AG (DE) 2007-11-06 US disclosed
US-7235561-B2 Compound and a composition including such a compound SCHERING AG (DE) 2007-06-26 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-20080039447-A1 CDK-Inhibitory pyrimidines, their production and use as pharmaceutical agents CDK2, CDK1, CDK6 CDK1 2/4885CDK2 1/4885KDR 1504/4885

“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.