SCHEMBL6821691

SCHEMBL6821691

NC1CCC(Nc2nc(NCCc3ccccn3)c3ncn(C4CCCC4)c3n2)CC1

nearest known ligand 0.70

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
CDK2 P24941 17/20 0.70
CDK1 P06493 15/20 0.70
CCNE1 P24864 15/20 0.70
CCNE2 O96020 5/20 0.70
FLT3 P36888 5/20 0.70
CCNB2 O95067 4/20 0.70
CDK4 P11802 4/20 0.70
CCNB1 P14635 4/20 0.70
CCND1 P24385 4/20 0.70
CCNB3 Q8WWL7 4/20 0.70
CCNA2 P20248 1/20 0.66
CCNA1 P78396 1/20 0.66
PDGFRA P16234 3/20 0.66
SRC P12931 1/20 0.66
CCNT1 O60563 1/20 0.59
CDK7 P50613 1/20 0.59
CDK9 P50750 1/20 0.59
CCNH P51946 1/20 0.59
MNAT1 P51948 1/20 0.59
CDK5 Q00535 1/20 0.59

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
SCHEMBL6821695 1.00 CDK2 (0.70) CDK2CDK1CCNE1CCNE2FLT3
Hydrochloric Acid SCHEMBL6820843 0.99 CDK2 (0.69) CDK2CDK1CCNE1CCNE2FLT3
Hydrochloric Acid SCHEMBL6820844 0.99 CDK2 (0.69) CDK2CDK1CCNE1CCNE2FLT3
Hydrochloric Acid SCHEMBL6821008 0.88 CDK2 (0.81) CDK2CDK1CCNE1CCNE2FLT3
Hydrochloric Acid SCHEMBL6821007 0.88 CDK2 (0.81) CDK2CDK1CCNE1CCNE2FLT3
SCHEMBL6945583 0.85 CDK2 (0.79) CDK2CDK1CCNE1CCNE2FLT3
SCHEMBL6824316 0.85 CDK2 (0.80) CDK2CDK1CCNE1CCNE2FLT3
SCHEMBL6824312 0.85 CDK2 (0.80) CDK2CDK1CCNE1CCNE2FLT3
Hydrochloric Acid SCHEMBL6945276 0.85 CDK2 (0.78) CDK2CDK1CCNE1CCNE2FLT3
Hydrochloric Acid SCHEMBL27479416 0.85 CDK2 (0.78) CDK2CDK1CCNE1CCNE2FLT3

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

PatentTitleAssigneePublishedPriorityFilingCountryStatus
EP-1056745-B1 6,9-DISUBSTITUTED 2- TRANS-(4- AMINOCYCLOHEXYL) AMINO]PURINES AVENTIS PHARMA INC (US) 2004-06-16 EP claimed