SCHEMBL12949309

SCHEMBL12949309

CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)[C@H]2CC[C@H](Oc3cc(CN(C)C)ccn3)CC2)CC1

nearest known ligand 0.39

Predicted protein targets (top 2)

geneUniProtsupporting neighboursconfidence
▸ NR1I2 O75469 2/20 0.39
▸ CYP2E1 P05181 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
SCHEMBL939460 1.00 NR1I2 (0.39) NR1I2CYP2E1
SCHEMBL939459 1.00 NR1I2 (0.39) NR1I2CYP2E1
SCHEMBL939434 0.97 NR1I2 (0.40) NR1I2CYP2E1
SCHEMBL939433 0.97 NR1I2 (0.40) NR1I2CYP2E1
SCHEMBL12949359 0.94 NR1I2 (0.33) NR1I2
SCHEMBL12949479 0.94 NR1I2 (0.34) NR1I2
SCHEMBL938033 0.88 NR1I2 (0.45) NR1I2CYP2E1
SCHEMBL938035 0.88 NR1I2 (0.45) NR1I2CYP2E1
SCHEMBL12909605 0.88 NR1I2 (0.52) NR1I2CYP2E1
SCHEMBL12909879 0.88 NR1I2 (0.52) NR1I2CYP2E1

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-2011011303-A1 INHIBITORS OF FLAVIVIRIDAE VIRUSES GILEAD SCIENCES, INC. (US) 2011-01-27 — — WO disclosed
Send feedback