SCHEMBL8876290

SCHEMBL8876290

COc1ccc2c(c1)c(CCCC(N)=S)c(C)n2Cc1ccc(Br)cc1

nearest known ligand 0.76

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 3/20 0.65
PLA2G2A P14555 6/20 0.63
MEN1 O00255 1/20 0.53
RGS12 O14924 1/20 0.53
ALDH1A1 P00352 1/20 0.53
LMNA P02545 1/20 0.53
CYP1A2 P05177 1/20 0.53
CYP3A4 P08684 1/20 0.53
MAPT P10636 1/20 0.53
CYP2C9 P11712 1/20 0.53
PKM P14618 1/20 0.53
TSHR P16473 1/20 0.53
NFKB1 P19838 1/20 0.53
MAPK1 P28482 1/20 0.53
CYP2C19 P33261 1/20 0.53
GNAI1 P63096 1/20 0.53
PMP22 Q01453 1/20 0.53
KMT2A Q03164 1/20 0.53
HIF1A Q16665 1/20 0.53
PLA2G1B P04054 1/20 0.52

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
SCHEMBL8876895 0.91 PLA2G2A (0.76) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL8606366 0.89 PLA2G2A (0.80) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL8879218 0.88 PTGS2 (0.63) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL8877276 0.88 PLA2G2A (0.74) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL7196880 0.87 PTGS2 (0.79) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL8876346 0.86 PTGS2 (0.71) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL861655 0.85 PTGS2 (0.69) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL8875901 0.84 PTGS2 (0.68) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL8877291 0.84 PTGS2 (0.68) PTGS2PLA2G2AMEN1RGS12ALDH1A1
SCHEMBL3246589 0.83 PTGS2 (0.80) PTGS2PLA2G2AMEN1RGS12ALDH1A1

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
US-5639780-A NON-STEROIDAL ANTIINFLAMMATORY AGENTS MERCK FROSST CANADA, INC. (CA) 1997-06-17 US disclosed