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Sugi Predict / Compounds / SCHEMBL4721890

SCHEMBL4721890

SCHEMBL4721890

Cc1cccc(-c2nn(-c3cc(N4CCC(O)C4)ccc3C(F)(F)F)c(=O)c3c2CCN3CCO)c1

nearest known ligand 0.38

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
▸ P2RX7 Q99572 1/20 0.38
▸ CYP3A4 P08684 1/20 0.35
▸ CYP2C9 P11712 1/20 0.35
▸ NPSR1 Q6W5P4 1/20 0.35
▸ HSD11B1 P28845 3/20 0.34
▸ SOS1 Q07889 2/20 0.34
▸ RORC P51449 1/20 0.33
▸ MYC P01106 2/20 0.32
▸ WDR5 P61964 2/20 0.32
▸ ALDH1A1 P00352 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
SCHEMBL4721885 1.00 P2RX7 (0.38) P2RX7CYP3A4CYP2C9NPSR1HSD11B1
SCHEMBL4719800 0.91 F10 (0.37) P2RX7HSD11B1SOS1
SCHEMBL4719795 0.91 F10 (0.37) P2RX7HSD11B1SOS1
SCHEMBL4722697 0.90 CYP3A4 (0.35) CYP3A4CYP2C9NPSR1ALDH1A1
SCHEMBL14101746 0.90 NPSR1 (0.39) P2RX7CYP3A4CYP2C9NPSR1ALDH1A1
SCHEMBL4718912 0.89 P2RX7 (0.36) P2RX7CYP3A4CYP2C9NPSR1HSD11B1
SCHEMBL4724182 0.89 P2RX7 (0.36) P2RX7CYP3A4CYP2C9NPSR1HSD11B1
SCHEMBL4718914 0.89 P2RX7 (0.36) P2RX7CYP3A4CYP2C9NPSR1HSD11B1
SCHEMBL4766685 0.87 P2RX7 (0.43) P2RX7NPSR1HSD11B1SOS1RORC
SCHEMBL4766691 0.87 P2RX7 (0.43) P2RX7NPSR1HSD11B1SOS1RORC

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
EP-1953147-A1 HETEROCYCLIC COMPOUND AND MEDICINAL APPLICATION THEREOF Japan Tobacco, Inc. (JP) 2008-08-06 — — EP disclosed