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Compound Detail

CHEMBL1094988

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COc1cccc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094988
Phase Preclinical
Structure Type MOL
InChI Key LVHOHZHTZXRVRJ-CMDGGOBGSA-N
14
Targets
20
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.37
ALogP
5
HBA
1
HBD
66.0
PSA (Ų)
0.78
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21NO5
MW 343.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.54

Activity Summary

IC50 20 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.62 4.99 2400.0 2
U-937
CHEMBL612794
 IC50 5.52 5.31 3000.0 2
HL-60
CHEMBL383
 IC50 5.51 5.225 3100.0 2
DU-145
CHEMBL613508
 IC50 5.5 5.5 3200.0 1
COLO 205
CHEMBL614561
 IC50 5.38 5.38 4200.0 1
B16
CHEMBL381
 IC50 5.07 5.07 8500.0 1
HeLa
CHEMBL399
 IC50 4.95 4.88 11300.0 3
Jurkat
CHEMBL397
 IC50 4.9 4.9 12500.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.89 4.89 12910.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.76 4.75 17300.0 2
CCRF-CEM
CHEMBL382
 IC50 4.63 4.63 23400.0 1
MCF7
CHEMBL387
 IC50 4.57 4.57 27000.0 1
LoVo
CHEMBL614721
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 2100.0 nM 5.68 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 24736114
HT-29 IC50 = 2400.0 nM 5.62 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 24736114
U-937 IC50 = 3000.0 nM 5.52 Cytotoxicity against human U937 cells after 72 hrs MTS assay 20411988
HL-60 IC50 = 3100.0 nM 5.51 Cytotoxicity against human HL60 cells after 72 hrs MTS assay 20411988
DU-145 IC50 = 3200.0 nM 5.5 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 24736114
COLO 205 IC50 = 4200.0 nM 5.38 Cytotoxicity against human COLO205 cells after 72 hrs by MTT assay 24736114
U-937 IC50 = 8000.0 nM 5.1 Cell cycle arrest in human U937 cells assessed as increase in accumulation in G2... 31376564
B16 IC50 = 8500.0 nM 5.07 Cytotoxicity against mouse B16 cells after 72 hrs by MTT assay 24736114
HeLa IC50 = 11300.0 nM 4.95 Cytotoxicity against human HeLa cells after 72 hrs SRB assay 20411988
HL-60 IC50 = 11600.0 nM 4.94 Cytotoxicity against vincristine-resistant human HL60 cells after 72 hrs MTS ass... 20411988
HeLa IC50 = 12300.0 nM 4.91 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 24736114
Jurkat IC50 = 12500.0 nM 4.9 Cytotoxicity against human Jurkat cells assessed as growth inhibition after 72 h... 24858544
Acetylcholinesterase IC50 = 12910.0 nM 4.89 Inhibition of electric eel acetylcholinesterase using acetylthiocholine iodide a... 24675179
HeLa IC50 = 16500.0 nM 4.78 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 24858544
NON-PROTEIN TARGET IC50 = 17300.0 nM 4.76 Cytotoxicity against human ME180 cells after 72 hrs by MTT assay 24736114
NON-PROTEIN TARGET IC50 = 18200.0 nM 4.74 Cytotoxicity against human SEM cells assessed as growth inhibition after 72 hrs ... 24858544
CCRF-CEM IC50 = 23400.0 nM 4.63 Cytotoxicity against human CEM cells assessed as growth inhibition after 72 hrs ... 24858544
MCF7 IC50 = 27000.0 nM 4.57 Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs... 24858544
LoVo IC50 = 43000.0 nM 4.37 Cytotoxicity against human LoVo cells assessed as growth inhibition after 72 hrs... 24858544
HT-29 IC50 = 44100.0 nM 4.36 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 24858544

Literature References

PubMed DOI Target Context # Activities
20411988 10.1021/jm901805m HeLa 7
20411988 10.1021/jm901805m HL-60 3
20411988 10.1021/jm901805m U-937 2
31376564 10.1016/j.ejmech.2019.07.064 U-937 1
24858544 10.1016/j.ejmech.2014.05.028 MCF7 1
24858544 10.1016/j.ejmech.2014.05.028 NON-PROTEIN TARGET 1
24858544 10.1016/j.ejmech.2014.05.028 Jurkat 1
24858544 10.1016/j.ejmech.2014.05.028 CCRF-CEM 1
24858544 10.1016/j.ejmech.2014.05.028 LoVo 1
24858544 10.1016/j.ejmech.2014.05.028 HT-29 1
24858544 10.1016/j.ejmech.2014.05.028 HeLa 1
24736114 10.1016/j.bmcl.2014.03.076 B16 1
24736114 10.1016/j.bmcl.2014.03.076 HT-29 1
24736114 10.1016/j.bmcl.2014.03.076 COLO 205 1
24736114 10.1016/j.bmcl.2014.03.076 PC-3 1
24736114 10.1016/j.bmcl.2014.03.076 DU-145 1
24736114 10.1016/j.bmcl.2014.03.076 NON-PROTEIN TARGET 1
24736114 10.1016/j.bmcl.2014.03.076 HeLa 1
24675179 10.1016/j.ejmech.2014.03.015 Cholinesterase 1
24675179 10.1016/j.ejmech.2014.03.015 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine