SCHEMBL23639731

SCHEMBL23639731

CCc1ccc(C(C)(C)C(=O)CC(=O)OC(C)(C)C)cc1C

nearest known ligand 0.40

Predicted protein targets (top 16)

geneUniProtsupporting neighboursconfidence
EPHX2 P34913 1/20 0.36
CACNA1B Q00975 1/20 0.36
VDR P11473 4/20 0.36
NR1H4 Q96RI1 1/20 0.35
MTNR1A P48039 1/20 0.33
MTNR1B P49286 1/20 0.33
RXRA P19793 1/20 0.33
RXRB P28702 1/20 0.33
HDAC3 O15379 1/20 0.33
HDAC6 Q9UBN7 1/20 0.33
CCR2 P41597 1/20 0.33
AVPR2 P30518 1/20 0.33
CNR1 P21554 2/20 0.33
CNR2 P34972 2/20 0.33
NOD2 Q9HC29 1/20 0.32
NOD1 Q9Y239 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
SCHEMBL897560 0.86 MTNR1A (0.40) CACNA1BMTNR1AMTNR1B
SCHEMBL31507377 0.82 MTOR (0.38) CACNA1BVDRMTNR1AMTNR1BCNR1
SCHEMBL20004234 0.81 SMN1; SMN2 (0.39) NOD2NOD1
SCHEMBL20004834 0.78 EPHX2 (0.43) EPHX2NR1H4RXRARXRB
SCHEMBL28351117 0.75 MGAM (0.37)
SCHEMBL28354748 0.74 SLC6A3 (0.35) NR1H4MTNR1AMTNR1BCNR1CNR2
SCHEMBL18814851 0.73 NPC1 (0.42) MTNR1AMTNR1B
SCHEMBL28351162 0.72 MTNR1A (0.38) MTNR1AMTNR1B
SCHEMBL17434660 0.68 ESR1 (0.34) EPHX2VDRNR1H4RXRARXRB
SCHEMBL29962699 0.68 ESR1 (0.34) EPHX2VDRNR1H4RXRARXRB

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
EP-3848361-A1 METHOD OF PRODUCING TETRACYCLIC COMPOUND CHUGAI SEIYAKU KABUSHIKI KAISHA (JP) 2021-07-14 EP disclosed