SCHEMBL30393232

SCHEMBL30393232

C=C(CN1C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)ccc21)C(=O)OC(C)(C)C

nearest known ligand 0.41

Predicted protein targets (top 18)

geneUniProtsupporting neighboursconfidence
CYP11B1 P15538 4/20 0.41
CYP11B2 P19099 4/20 0.41
CYP1A2 P05177 1/20 0.41
MAPT P10636 2/20 0.39
MET P08581 1/20 0.38
ATAD2 Q6PL18 1/20 0.37
HDAC6 Q9UBN7 2/20 0.37
HDAC1 Q13547 1/20 0.37
KIF11 P52732 1/20 0.37
NOTUM Q6P988 1/20 0.36
DGAT1 O75907 1/20 0.35
HRH3 Q9Y5N1 1/20 0.35
TP53 P04637 1/20 0.35
XPO1 O14980 2/20 0.34
BRD4 O60885 1/20 0.34
TDP2 O95551 1/20 0.34
ALDH1A1 P00352 1/20 0.34
LMNA P02545 1/20 0.34

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
SCHEMBL3306832 0.88 MET (0.47) CYP11B1CYP11B2CYP1A2MAPTMET
SCHEMBL30394685 0.85 KIF11 (0.41) CYP11B1CYP11B2CYP1A2MAPTMET
SCHEMBL3306413 0.81 KIF11 (0.44) CYP11B1CYP11B2CYP1A2MAPTMET
SCHEMBL3470514 0.80 MET (0.46) CYP11B1CYP11B2CYP1A2MAPTMET
SCHEMBL3310395 0.80 KIF11 (0.43) CYP11B1CYP11B2CYP1A2MAPTMET
SCHEMBL3315684 0.80 HDAC6 (0.44) CYP11B1CYP11B2CYP1A2MAPTATAD2
SCHEMBL13273166 0.79 CYP11B2 (0.60) CYP11B1CYP11B2CYP1A2METATAD2
SCHEMBL4596531 0.79 GRIN1 (0.46) CYP11B1CYP11B2CYP1A2MAPTATAD2
SCHEMBL3309668 0.78 HDAC6 (0.48) CYP11B1CYP11B2CYP1A2HDAC6HDAC1
SCHEMBL4596135 0.78 KIF11 (0.41) CYP11B1CYP11B2CYP1A2MAPTKIF11

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-2023059605-A1 HETEROBIFUNCTIONAL COMPOUNDS AND THEIR USE IN TREATING DISEASE HALDA THERAPEUTICS OPCO, INC. (US) 2023-04-13 WO disclosed