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SCHEMBL22035098

SCHEMBL22035098

CC(C)C1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc[nH]c3n2)CCN1

nearest known ligand 1.00 ✓ in ChEMBL — recovers established targets

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ SPAST Q9UBP0 2/20 1.00
▸ IGF1R P08069 4/20 0.43
▸ ROCK2 O75116 3/20 0.41
▸ ROCK1 Q13464 3/20 0.41
▸ PAK4 O96013 3/20 0.38
▸ PLK4 O00444 1/20 0.38
▸ PRKCQ Q04759 1/20 0.37
▸ PRKCD Q05655 1/20 0.37
▸ PAK1 Q13153 1/20 0.36
▸ NTRK1 P04629 1/20 0.35

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
SCHEMBL22035095 1.00 SPAST (1.00) SPASTIGF1RROCK2ROCK1PAK4
SCHEMBL30129663 1.00 SPAST (1.00) SPASTIGF1RROCK2ROCK1PAK4
SCHEMBL22034758 0.76 SPAST (0.74) SPASTIGF1RROCK2ROCK1PAK4
SCHEMBL22034761 0.76 SPAST (0.74) SPASTIGF1RROCK2ROCK1PAK4
SCHEMBL22072084 0.73 SPAST (0.56) SPASTIGF1R
SCHEMBL22034762 0.71 SPAST (0.54) SPASTIGF1RPAK4PLK4NTRK1
SCHEMBL22035049 0.62 SPAST (1.00) SPASTIGF1RPAK4PAK1
SCHEMBL22035048 0.62 SPAST (1.00) SPASTIGF1RPAK4PAK1
SCHEMBL14258880 0.61 TSHR (0.47) SPASTROCK2ROCK1PRKCQPRKCD
SCHEMBL27239885 0.60 IGF1R (0.45) SPASTIGF1RPAK4PAK1NTRK1

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-2020118183-A1 2,4-DIAMINOPYRIMIDINE BICYCLES FOR TREATING CANCER KAPOOR TARUN M (US) 2020-06-11 — — WO disclosed