SCHEMBL5017583

SCHEMBL5017583

COc1cc(OC)c(OCc2ccc(C(F)(F)F)cc2)c(C(=O)NCC2(N(C)C)CCCC2)c1

nearest known ligand 0.59

Predicted protein targets (top 13)

geneUniProtsupporting neighboursconfidence
SLC6A5 Q9Y345 10/20 0.59
TP53 P04637 2/20 0.50
CHRNB2 P17787 1/20 0.47
CHRNB4 P30926 1/20 0.47
CHRNA3 P32297 1/20 0.47
CHRNA4 P43681 1/20 0.47
CACNA1G O43497 2/20 0.43
KCNH2 Q12809 2/20 0.43
THRB P10828 1/20 0.42
MEN1 O00255 1/20 0.40
KMT2A Q03164 1/20 0.40
ADCYAP1R1 P41586 1/20 0.40
HTR2A P28223 1/20 0.40

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
SCHEMBL5024539 0.88 SLC6A5 (0.62) SLC6A5TP53THRBMEN1KMT2A
SCHEMBL5017582 0.87 SLC6A5 (0.77) SLC6A5TP53CHRNB2CHRNB4CHRNA3
SCHEMBL5016040 0.76 SLC6A5 (0.83) SLC6A5TP53HTR2A
SCHEMBL6711114 0.76 TP53 (0.59) SLC6A5TP53THRBMEN1KMT2A
SCHEMBL5015906 0.75 SLC6A5 (0.81) SLC6A5TP53HTR2A
SCHEMBL5017542 0.75 SLC6A5 (1.00) SLC6A5TP53MEN1KMT2AHTR2A
SCHEMBL5022643 0.74 SLC6A5 (1.00) SLC6A5TP53THRBMEN1KMT2A
Hydrochloric Acid SCHEMBL26654518 0.74 SLC6A5 (1.00) SLC6A5TP53MEN1KMT2AHTR2A
SCHEMBL6013403 0.70 SLC6A5 (0.89) SLC6A5TP53THRBMEN1KMT2A
SCHEMBL16233251 0.69 SLC6A5 (0.83) SLC6A5TP53MEN1KMT2AHTR2A

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-1419138-B1 N- (1-DIMETHYLAMINOCYCLOALKYL)METHYL BENZAMIDE DERIVATIVES ORGANON NV (NL) 2008-10-29 EP disclosed