SCHEMBL4262890

SCHEMBL4262890

C=Cc1cc(C(C)C(=O)O)ccc1OC(C)C

nearest known ligand 0.45

Predicted protein targets (top 19)

geneUniProtsupporting neighboursconfidence
PTGS2 P35354 9/20 0.45
AKR1C3 P42330 12/20 0.43
AKR1C2 P52895 12/20 0.43
PTGS1 P23219 5/20 0.43
TSHR P16473 2/20 0.43
SLC22A6 Q4U2R8 2/20 0.43
CDC42 P60953 1/20 0.43
RAC1 P63000 1/20 0.43
CYP1A2 P05177 1/20 0.43
P2RX3 P56373 1/20 0.39
MEN1 O00255 1/20 0.38
FABP2 P12104 1/20 0.38
AKR1C4 P17516 1/20 0.38
ADRA2B P18089 1/20 0.38
CHRM3 P20309 1/20 0.38
HTR2C P28335 1/20 0.38
DRD3 P35462 1/20 0.38
KMT2A Q03164 1/20 0.38
AKR1C1 Q04828 1/20 0.38

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
SCHEMBL5133236 0.81 AKR1C3 (0.37) AKR1C3P2RX3
SCHEMBL15998600 0.79 CNR2 (0.37) CYP1A2P2RX3MEN1KMT2A
SCHEMBL31372250 0.79 KMT2A (0.49) TSHRMEN1KMT2A
SCHEMBL18360184 0.79 KMT2A (0.49) TSHRMEN1KMT2A
SCHEMBL340676 0.77 TSHR (0.43) PTGS2PTGS1TSHRSLC22A6CYP1A2
SCHEMBL6935704 0.76 ALDH1A1 (0.41) P2RX3KMT2A
SCHEMBL339283 0.76 ALDH1A1 (0.49) TSHRMEN1KMT2A
SCHEMBL339506 0.75 PARP10 (0.50) TSHRKMT2A
SCHEMBL31312752 0.74 BACE1 (0.37) P2RX3
SCHEMBL258951 0.74 BACE1 (0.37) P2RX3

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-2009009597-A1 WATER SOLUBLE OLEFIN METATHESIS THE REGENTS OF THE UNIVERSITY OF CALIFORNIA (US) 2009-01-15 WO disclosed