Sugi Predict

Sugi Predict / Compounds / SCHEMBL3800543

SCHEMBL3800543

SCHEMBL3800543

CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-n5cnc6ccncc65)c4)[nH]c3c2)CC1.CN(C)C1CCN(c2ccc3nc(C(=O)c4ccnc(-n5cnc6cnccc65)c4)[nH]c3c2)CC1.Cc1cn(-c2cc(C(=O)c3nc4ccc(N5CCC(N(C)C)CC5)cc4[nH]3)ccn2)c(C)n1.Cc1cnc(C)n1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1.Cc1nc2ccccc2n1-c1cc(C(=O)c2nc3ccc(N4CCC(N(C)C)CC4)cc3[nH]2)ccn1

nearest known ligand 0.50

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ CDK4 P11802 5/20 0.50
▸ CCND1 P24385 5/20 0.50
▸ CCND3 P30281 4/20 0.50
▸ CDK6 Q00534 4/20 0.50
▸ CDK1 P06493 3/20 0.50
▸ CCNB1 P14635 3/20 0.50
▸ CDK2 P24941 4/20 0.48
▸ CCNA2 P20248 3/20 0.48
▸ CCNA1 P78396 3/20 0.48
▸ CCNE1 P24864 1/20 0.36
▸ HSF1 Q00613 1/20 0.36
▸ PIK3CD O00329 2/20 0.31
▸ HRH3 Q9Y5N1 8/20 0.31
▸ KCNH2 Q12809 2/20 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
SCHEMBL110865 0.83 CDK4 (0.67) CDK4CCND1CCND3CDK6CDK1
SCHEMBL110212 0.83 CDK4 (0.67) CDK4CCND1CCND3CDK6CDK1
SCHEMBL111784 0.83 CDK4 (0.64) CDK4CCND1CCND3CDK6CDK1
SCHEMBL112265 0.82 CDK4 (0.65) CDK4CCND1CCND3CDK6CDK1
SCHEMBL111341 0.81 CDK4 (0.64) CDK4CCND1CCND3CDK6CDK1
SCHEMBL109679 0.80 CDK4 (0.67) CDK4CCND1CCND3CDK6CDK1
SCHEMBL111163 0.75 CDK4 (0.68) CDK4CCND1CCND3CDK6CDK1
SCHEMBL113002 0.74 CDK4 (0.65) CDK4CCND1CCND3CDK6CDK1
Hydrochloric Acid SCHEMBL2143329 0.74 CDK4 (0.67) CDK4CCND1CCND3CDK6CDK1
SCHEMBL112816 0.74 CDK4 (0.66) CDK4CCND1CCND3CDK6CDK1

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
WO-2010125402-A1 IMIDAZOLE DERIVATIVES AND THEIR USE AS MODULATORS OF CYCLIN DEPENDENT KINASES NOVARTIS AG (CH) 2010-11-04 — — WO claimed