SCHEMBL12048531

SCHEMBL12048531

Cc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 10/20 1.00
CDK9 P50750 7/20 1.00
CDK5 Q00535 5/20 1.00
CDK1 P06493 5/20 1.00
CDK12 Q9NYV4 7/20 0.83
CCNK O75909 6/20 0.83
CDK7 P50613 5/20 0.83
CCNE1 P24864 4/20 0.83
GSK3B P49841 3/20 0.83
CCNH P51946 3/20 0.83
MNAT1 P51948 3/20 0.83
GSK3A P49840 2/20 0.83
TAOK1 Q7L7X3 2/20 0.83
CCNT1 O60563 2/20 0.83
CDK13 Q14004 2/20 0.83
CCNA2 P20248 2/20 0.83
CCNA1 P78396 2/20 0.83
CCNT2 O60583 1/20 0.83
BRD4 O60885 1/20 0.83
CCNB2 O95067 1/20 0.83

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
Dinaciclib SCHEMBL30176832 0.91 CDK2 (1.00) CDK2CDK9CDK5CDK1CDK12
Dinaciclib SCHEMBL23682977 0.91 CDK2 (1.00) CDK2CDK9CDK5CDK1CDK12
Dinaciclib SCHEMBL15637863 0.91 CDK2 (1.00) CDK2CDK9CDK5CDK1CDK12
Dinaciclib SCHEMBL12048446 0.91 CDK2 (1.00) CDK2CDK9CDK5CDK1CDK12
SCHEMBL12954295 0.91 CDK2 (0.83) CDK2CDK9CDK5CDK1CDK12
SCHEMBL13116917 0.91 CDK2 (0.83) CDK2CDK9CDK5CDK1CDK12
SCHEMBL12953146 0.91 CDK2 (0.83) CDK2CDK9CDK5CDK1CDK12
SCHEMBL12953641 0.91 CDK2 (0.83) CDK2CDK9CDK5CDK1CDK12
SCHEMBL14276480 0.88 CDK2 (0.79) CDK2CDK9CDK5CDK1CDK12
SCHEMBL15576866 0.84 CDK2 (0.73) CDK2CDK9CDK5CDK1CDK12

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8076479-B2 useful as cyclin-dependent kinase inhibitor compounds; minimizes the need for chromatographic purification of intermediates, and utilizes fewer changes of solvent systems SCHERING CORPORATION (US) 2011-12-13 US disclosed
US-20080058518-A1 Process and intermediates for the synthesis of (3-alkyl-5-piperidin-1-yl-3,3a-dihydro-pyrazolo[1,5-a]pyrimidin-7-yl)-amino derivatives and intermediates MERCK SHARP & DOHME LLC 2008-03-06 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-20080058518-A1 Process and intermediates for the synthesis of (3-alkyl-5-piperidin-1-yl-3,3a-dihydro-pyrazolo[1,5-a]pyrimidin-7-yl)-amino derivatives and intermediates CDK3, CDK7, CDK2 CDK2 3/4885CDK9 6/4885CDK5 10/4885

“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.