SCHEMBL31439461

SCHEMBL31439461

O=C(Cl)COc1ccc(C(F)(F)F)nc1

nearest known ligand 0.51

Predicted protein targets (top 17)

geneUniProtsupporting neighboursconfidence
MRGPRX4 Q96LA9 1/20 0.51
CHRNB2 P17787 1/20 0.46
CHRNA4 P43681 1/20 0.46
GRM4 Q14833 1/20 0.45
TRPV4 Q9HBA0 1/20 0.42
ATF4 P18848 1/20 0.41
PLAAT3 P53816 1/20 0.40
PLAAT5 Q96KN8 1/20 0.40
PLAAT2 Q9NWW9 1/20 0.40
PLAAT4 Q9UL19 1/20 0.40
SCN9A Q15858 6/20 0.40
GRM5 P41594 1/20 0.40
SCN10A Q9Y5Y9 2/20 0.39
ALDH1A1 P00352 1/20 0.39
LIPE Q05469 1/20 0.38
SCN8A Q9UQD0 1/20 0.38
EGLN1 Q9GZT9 1/20 0.37

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
SCHEMBL29540443 0.85 MRGPRX4 (0.56) MRGPRX4CHRNB2CHRNA4TRPV4PLAAT3
SCHEMBL360071 0.85 MRGPRX4 (0.56) MRGPRX4CHRNB2CHRNA4TRPV4PLAAT3
SCHEMBL28497166 0.84 MRGPRX4 (0.51) MRGPRX4CHRNB2CHRNA4TRPV4ATF4
Trifluoroacetic Acid SCHEMBL31439609 0.81 MRGPRX4 (0.52) MRGPRX4CHRNB2CHRNA4PLAAT3PLAAT5
SCHEMBL5261419 0.80 MRGPRX4 (0.47) MRGPRX4CHRNB2CHRNA4GRM4TRPV4
SCHEMBL19555321 0.79 PSEN1 (0.51) MRGPRX4CHRNB2CHRNA4TRPV4ATF4
SCHEMBL31439603 0.79 PSEN1 (0.51) MRGPRX4CHRNB2CHRNA4TRPV4ATF4
SCHEMBL12611856 0.76 ALDH1A1 (0.63) MRGPRX4GRM4ALDH1A1
SCHEMBL20974163 0.76 ATF4 (0.60) MRGPRX4ATF4ALDH1A1
SCHEMBL2117441 0.74 ALOX15 (0.50) ALDH1A1

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-2025015167-A2 ERASTIN KETONE ANALOGS AND USES THEREOF EXARTA THERAPEUTICS, INC. (US) 2025-01-16 WO disclosed