SCHEMBL13494635

SCHEMBL13494635

C[C@@H](C(=O)O)c1ccc(C2CCC(C(C)(C)C)CC2)cc1

nearest known ligand 0.48

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
APP P05067 1/20 0.48
PTGS2 P35354 12/20 0.44
PTGS1 P23219 12/20 0.43
MT-CO1 P00395 1/20 0.43
MT-CO2 P00403 1/20 0.43
LMNA P02545 2/20 0.41
CYP2C9 P11712 2/20 0.41
AKR1C3 P42330 2/20 0.41
CXCR1 P25024 2/20 0.41
CXCR2 P25025 2/20 0.41
ALB P02768 1/20 0.41
ESR1 P03372 1/20 0.41
ALOX5 P09917 1/20 0.41
RARB P10826 1/20 0.41
ADRB3 P13945 1/20 0.41
NFKB1 P19838 1/20 0.41
HTR2A P28223 1/20 0.41
NR1I3 Q14994 1/20 0.41
SLC22A6 Q4U2R8 1/20 0.41
CXCL8 P10145 1/20 0.41

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
SCHEMBL2436189 0.89 APP (0.56) APPPTGS2PTGS1MT-CO1MT-CO2
SCHEMBL11468007 0.82 APP (0.64) APPPTGS2PTGS1MT-CO1MT-CO2
Hexaprofen SCHEMBL2111016 0.81 APP (0.67) APPPTGS2PTGS1MT-CO1MT-CO2
SCHEMBL28176442 0.74 BCL2L1 (0.42) PTGS2PTGS1LMNACYP2C9ESR1
SCHEMBL14990594 0.74 NAMPT (0.55) HTT
SCHEMBL13008860 0.74 CYP19A1 (0.45) PTGS1LMNACYP2C9TSHRHTT
SCHEMBL11460427 0.74 AKR1C3 (0.56) APPPTGS2PTGS1AKR1C3SLC22A6
SCHEMBL14666799 0.73 BCL2L1 (0.41) PTGS2PTGS1LMNACYP2C9ESR1
SCHEMBL4397354 0.73 ESR2 (0.38) LMNACYP2C9ESR1KMT2ASLC18A3
SCHEMBL3133672 0.73 ESR2 (0.62) CYP2C9ESR1

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-2010019830-A1 GLUCAGON ANTAGONISTS METABASIS THERAPEUTICS, INC. (US) 2010-02-18 WO disclosed