SCHEMBL21202173

SCHEMBL21202173

COc1nc(-c2cccc3c2OCCO3)ccc1Nc1cccc(CNC(C)c2cnn(C(=O)OC(C)(C)C)c2)c1

nearest known ligand 0.48

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
HRAS P01112 1/20 0.48
KRAS P01116 1/20 0.48
PDCD1 Q15116 5/20 0.34
CD274 Q9NZQ7 5/20 0.34
KDM4E B2RXH2 1/20 0.31
ALDH1A1 P00352 1/20 0.31
PIK3CA P42336 1/20 0.31
PIK3CG P48736 1/20 0.31
PDE1A P54750 1/20 0.31
PDE1B Q01064 1/20 0.31
EGFR P00533 1/20 0.30
BTK Q06187 1/20 0.30
ALK Q9UM73 1/20 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
SCHEMBL21198035 0.89 HRAS (0.51) HRASKRASPDCD1CD274PIK3CA
SCHEMBL21202174 0.87 HRAS (0.49) HRASKRASPDCD1CD274PIK3CA
SCHEMBL21207202 0.86 HRAS (0.50) HRASKRASCD274EGFR
SCHEMBL30222583 0.86 HRAS (0.50) HRASKRASCD274EGFR
SCHEMBL30222551 0.83 HRAS (0.58) HRASKRASPDCD1CD274PIK3CA
SCHEMBL21207018 0.83 HRAS (0.58) HRASKRASPDCD1CD274PIK3CA
SCHEMBL21201481 0.81 HRAS (0.57) HRASKRASPDCD1CD274PIK3CA
SCHEMBL21207197 0.79 HRAS (0.53) HRASKRASCD274
SCHEMBL30222389 0.79 HRAS (0.53) HRASKRASCD274
SCHEMBL21207032 0.76 HRAS (0.64) HRASKRASPDCD1CD274

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
EP-3743421-A1 COMPOUNDS Oxford University Innovation Limited (GB) 2020-12-02 EP claimed
WO-2019145718-A1 COMPOUNDS OXFORD UNIVERSITY INNOVATION LIMITED (GB) 2019-08-01 WO claimed