SCHEMBL20122019

SCHEMBL20122019

CC1CC2CC3CC(C2)C1C(c1cc(Nc2ccc(CCC(=O)O)cc2)ccc1O)C3

nearest known ligand 0.41

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 3/20 0.41
KDM1A O60341 1/20 0.35
FFAR1 O14842 7/20 0.34
GSK3A P49840 1/20 0.34
GSK3B P49841 1/20 0.34
FFAR4 Q5NUL3 1/20 0.33
NR1H4 Q96RI1 1/20 0.32
ALDH1A1 P00352 1/20 0.32
RXRA P19793 1/20 0.32
RXRB P28702 1/20 0.32
RXRG P48443 1/20 0.32
SYK P43405 1/20 0.32
PDE4B Q07343 1/20 0.32

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
SCHEMBL20122036 0.88 EPHX2 (0.39) EPHX2KDM1AFFAR1FFAR4
SCHEMBL17911600 0.71 EPHX2 (0.57) EPHX2FFAR1GSK3AGSK3BFFAR4
SCHEMBL20122021 0.70 EPHX2 (0.50) EPHX2GSK3AGSK3B
SCHEMBL17916347 0.67 EPHX2 (0.44) EPHX2KDM1AGSK3AGSK3BRXRA
SCHEMBL5652618 0.67 FFAR1 (0.63) FFAR1FFAR4NR1H4ALDH1A1
SCHEMBL4883797 0.64 FFAR1 (0.54) FFAR1FFAR4ALDH1A1
SCHEMBL17911590 0.63 EPHX2 (0.52) EPHX2FFAR1GSK3AGSK3BFFAR4
SCHEMBL9425104 0.63 FFAR1 (0.69) FFAR1FFAR4
SCHEMBL20122035 0.62 EPHX2 (0.47) EPHX2FFAR1GSK3AGSK3B
SCHEMBL8972254 0.61 NR1H4 (0.51) EPHX2FFAR1FFAR4NR1H4ALDH1A1

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-9963439-B2 Specific inhibitors of cytochrome P450 26 retinoic acid hydroxylase UNIVERSITY OF WASHINGTON THROUGH ITS CENTER FOR COMMERCIALIZATION (US) 2018-05-08 US disclosed