Sugi Predict

Sugi Predict / Compounds / SCHEMBL8077560

SCHEMBL8077560

SCHEMBL8077560

CCCCOc1cc(OC)c(C(=O)Nc2cccc3c2CCN(C)C3)cc1C#N.COc1cc(OC)c(C(F)(F)F)cc1C(=O)Nc1ccc2c(c1)CN(C)CC2

nearest known ligand 0.42

Predicted protein targets (top 6)

geneUniProtsupporting neighboursconfidence
▸ ROCK2 O75116 7/20 0.42
▸ CYP3A4 P08684 1/20 0.42
▸ KDR P35968 3/20 0.41
▸ AR P10275 2/20 0.39
▸ RXFP1 Q9HBX9 1/20 0.39
▸ MAP4K1 Q92918 1/20 0.38

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
SCHEMBL7792101 0.89 ALDH1A1 (0.43) —
SCHEMBL8184224 0.84 MEN1 (0.44) KDRRXFP1MAP4K1
SCHEMBL7792082 0.83 MEN1 (0.42) KDRRXFP1MAP4K1
SCHEMBL7797950 0.82 KDM4E (0.44) CYP3A4RXFP1MAP4K1
SCHEMBL7792074 0.81 ROCK2 (0.51) ROCK2CYP3A4MAP4K1
SCHEMBL7791985 0.80 RXFP1 (0.39) KDRRXFP1MAP4K1
SCHEMBL7797922 0.80 KDM4E (0.46) ROCK2CYP3A4
SCHEMBL8174378 0.80 KMT2A (0.42) ROCK2KDRMAP4K1
SCHEMBL8191509 0.80 MAP3K5 (0.42) ROCK2KDRRXFP1MAP4K1
SCHEMBL8445777 0.80 MEN1 (0.43) KDRMAP4K1

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-1025087-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 2000-08-09 — — EP disclosed
WO-1999021836-A1 SUBSTITUTED ISOQUINOLINE DERIVATIVES AND THEIR USE AS ANTICONVULSANTS SMITHKLINE BEECHAM PLC (GB) 1999-05-06 — — WO disclosed