SCHEMBL12339261

SCHEMBL12339261

C=CCNc1nc(N)nc2c1ncn2CCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1ccccc1

nearest known ligand 0.44

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
SERPINA3 P01011 1/20 0.44
POLB P06746 2/20 0.40
BTN3A1 O00481 8/20 0.40
HDAC1 Q13547 2/20 0.37
CDK1 P06493 2/20 0.34
PRKACA P17612 1/20 0.34
CCNA2 P20248 1/20 0.34
PRKACG P22612 1/20 0.34
PRKACB P22694 1/20 0.34
CDK2 P24941 1/20 0.34
MAPK3 P27361 1/20 0.34
MAPK1 P28482 1/20 0.34
CCNA1 P78396 1/20 0.34
ADCY2 Q08462 1/20 0.34
HDAC3 O15379 1/20 0.33
HDAC2 Q92769 1/20 0.33
HDAC8 Q9BY41 1/20 0.33

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
SCHEMBL2734872 0.94 POLB (0.41) SERPINA3POLBBTN3A1HDAC1CDK1
SCHEMBL14621938 0.94 POLB (0.41) SERPINA3POLBBTN3A1HDAC1CDK1
SCHEMBL12343771 0.93 POLB (0.42) SERPINA3POLBHDAC1CDK1PRKACA
SCHEMBL14621731 0.92 POLB (0.40) SERPINA3POLBBTN3A1HDAC1CDK1
SCHEMBL14621992 0.92 POLB (0.40) SERPINA3POLBBTN3A1HDAC1CDK1
SCHEMBL2734871 0.91 HDAC1 (0.41) SERPINA3POLBBTN3A1HDAC1CDK1
SCHEMBL14621994 0.91 HDAC1 (0.41) SERPINA3POLBBTN3A1HDAC1CDK1
SCHEMBL14621501 0.90 HDAC1 (0.41) SERPINA3POLBBTN3A1HDAC1HDAC2
SCHEMBL2734873 0.90 HDAC1 (0.41) SERPINA3POLBBTN3A1HDAC1HDAC2
SCHEMBL14621724 0.89 POLB (0.42) SERPINA3POLBHDAC1CDK1PRKACA

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
US-8268802-B2 Anti-proliferative compounds, compositions, and methods of use thereof GILEAD SCIENCES, INC. (US) 2012-09-18 US disclosed