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Compound Detail

CHEMBL1094079

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COc1cc(NC(=O)/C=C/c2cccc(OCc3ccccc3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094079
Phase Preclinical
Structure Type MOL
InChI Key FWEZPGFJNBQJPA-OUKQBFOZSA-N
11
Targets
13
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.94
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25NO5
MW 419.48
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.61

Activity Summary

IC50 13 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-937
CHEMBL612794
 IC50 5.75 5.75 1800.0 1
HeLa
CHEMBL399
 IC50 5.68 5.67 2100.0 2
MCF7
CHEMBL387
 IC50 5.62 5.62 2400.0 1
Jurkat
CHEMBL397
 IC50 5.46 5.46 3500.0 1
HT-29
CHEMBL384
 IC50 5.44 5.44 3600.0 1
Cholinesterase
CHEMBL1914
 IC50 5.41 5.41 3930.0 1
HL-60
CHEMBL383
 IC50 5.26 5.255 5500.0 2
Acetylcholinesterase
CHEMBL4078
 IC50 5.19 5.19 6520.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.07 5.07 8500.0 1
CCRF-CEM
CHEMBL382
 IC50 4.76 4.76 17300.0 1
LoVo
CHEMBL614721
 IC50 4.66 4.66 21700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-937 IC50 = 1800.0 nM 5.75 Cytotoxicity against human U937 cells after 72 hrs MTS assay 20411988
HeLa IC50 = 2100.0 nM 5.68 Cytotoxicity against human HeLa cells after 72 hrs SRB assay 20411988
HeLa IC50 = 2200.0 nM 5.66 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 24858544
MCF7 IC50 = 2400.0 nM 5.62 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 24858544
Jurkat IC50 = 3500.0 nM 5.46 Cytotoxicity against human Jurkat cells assessed as growth inhibition after 72 h... 24858544
HT-29 IC50 = 3600.0 nM 5.44 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 24858544
Cholinesterase IC50 = 3930.0 nM 5.41 Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubat... 24675179
HL-60 IC50 = 5500.0 nM 5.26 Cytotoxicity against vincristine-resistant human HL60 cells after 72 hrs MTS ass... 20411988
HL-60 IC50 = 5600.0 nM 5.25 Cytotoxicity against human HL60 cells after 72 hrs MTS assay 20411988
Acetylcholinesterase IC50 = 6520.0 nM 5.19 Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... 24675179
NON-PROTEIN TARGET IC50 = 8500.0 nM 5.07 Cytotoxicity against human SEM cells assessed as growth inhibition after 72 hrs ... 24858544
CCRF-CEM IC50 = 17300.0 nM 4.76 Cytotoxicity against human CEM cells assessed as growth inhibition after 72 hrs ... 24858544
LoVo IC50 = 21700.0 nM 4.66 Cytotoxicity against human LoVo cells assessed as growth inhibition after 72 hrs... 24858544

Literature References

PubMed DOI Target Context # Activities
20411988 10.1021/jm901805m HL-60 3
20411988 10.1021/jm901805m HeLa 2
20411988 10.1021/jm901805m U-937 1
24675179 10.1016/j.ejmech.2014.03.015 Acetylcholinesterase 1
24675179 10.1016/j.ejmech.2014.03.015 Cholinesterase 1
24858544 10.1016/j.ejmech.2014.05.028 HeLa 1
24858544 10.1016/j.ejmech.2014.05.028 HT-29 1
24858544 10.1016/j.ejmech.2014.05.028 LoVo 1
24858544 10.1016/j.ejmech.2014.05.028 CCRF-CEM 1
24858544 10.1016/j.ejmech.2014.05.028 Jurkat 1
24858544 10.1016/j.ejmech.2014.05.028 NON-PROTEIN TARGET 1
24858544 10.1016/j.ejmech.2014.05.028 MCF7 1

Data from ChEMBL 36 via Core Engine