SCHEMBL8594396

SCHEMBL8594396

NCCN(CCC(=O)O)C(=O)Cc1nc(N)c2[nH]cnc2n1

nearest known ligand 0.39

Predicted protein targets (top 14)

geneUniProtsupporting neighboursconfidence
▸ PDPK1 O15530 1/20 0.39
▸ GDA Q9Y2T3 1/20 0.39
▸ KDR P35968 1/20 0.38
▸ AURKB Q96GD4 1/20 0.38
▸ CDK2 P24941 1/20 0.35
▸ APEX1 P27695 1/20 0.34
▸ POLA1 P09884 2/20 0.34
▸ ADORA3 P0DMS8 4/20 0.33
▸ HDAC1 Q13547 2/20 0.33
▸ HDAC2 Q92769 2/20 0.33
▸ MGMT P16455 2/20 0.33
▸ CYP1A2 P05177 1/20 0.33
▸ ENPP1 P22413 1/20 0.33
▸ DPP4 P27487 1/20 0.32

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
SCHEMBL5091266 0.90 PDPK1 (0.40) PDPK1GDAKDRAURKBCDK2
SCHEMBL8594393 0.83 CYP2C19 (0.30) —
SCHEMBL31239223 0.79 PDPK1 (0.53) PDPK1GDAKDRAURKBCDK2
SCHEMBL8592144 0.79 PDPK1 (0.53) PDPK1GDAKDRAURKBCDK2
SCHEMBL7758704 0.75 PDE4A (0.39) CDK2ADORA3HDAC1HDAC2MGMT
SCHEMBL5091257 0.74 CYP2C19 (0.30) —
SCHEMBL17165348 0.74 GDA (0.53) PDPK1GDAKDRAURKBCDK2
SCHEMBL10361596 0.72 PDPK1 (0.45) PDPK1GDAKDRAURKBCDK2
SCHEMBL31239073 0.72 KDR (0.42) KDRAURKBCDK2
SCHEMBL3134186 0.70 HDAC1 (0.43) PDPK1GDAKDRAURKBPOLA1

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
EP-0815259-A1 MODULATION OF THE BINDING PROPERTIES OF NUCLEIC ACID BINDING PARTNERS Roche Diagnostics GmbH (DE) 1998-01-07 — — EP disclosed
EP-0813610-A1 SEQUENCE-SPECIFIC DETECTION OF NUCLEIC ACIDS Roche Diagnostics GmbH (DE) 1997-12-29 — — EP disclosed
WO-1996027680-A1 SEQUENCE-SPECIFIC DETECTION OF NUCLEIC ACIDS BOEHRINGER MANNHEIM GMBH (DE) 1996-09-12 — — WO disclosed
WO-1996027679-A1 MODULATION OF THE BINDING PROPERTIES OF NUCLEIC ACID BINDING PARTNERS BOEHRINGER MANNHEIM GMBH (DE) 1996-09-12 — — WO disclosed
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