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Compound Detail

CHEMBL4062886

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COC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)NC(=O)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062886
Phase Preclinical
Structure Type MOL
InChI Key AWXLXJWAOREOPC-HNNXBMFYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

419.3
MW (Da)
2.04
ALogP
5
HBA
2
HBD
95.9
PSA (Ų)
0.40
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H24Cl2N2O5
MW 419.31
Aromatic Rings 1
Heavy Atoms 27
NP-Likeness -0.31

Activity Summary

IC50 10 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
THP-1
CHEMBL614245
 IC50 5.42 5.42 3840.0 1
HL-60
CHEMBL383
 IC50 5.27 5.1333 5340.0 3
HepG2
CHEMBL395
 IC50 4.86 4.86 13830.0 1
Bel-7402
CHEMBL614279
 IC50 4.62 4.475 23940.0 2
L02
CHEMBL4296457
 IC50 4.48 4.32 32860.0 2
PC-3
CHEMBL390
 IC50 4.24 4.24 57270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
THP-1 IC50 = 3840.0 nM 5.42 Antiproliferative activity against human THP1 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 5340.0 nM 5.27 Antiproliferative activity against human HL60 cells treated for 24 hrs measured ... 29037951
HL-60 IC50 = 6020.0 nM 5.22 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29524728
HL-60 IC50 = 12360.0 nM 4.91 Antiproliferative activity against human HL60 cells after 72 hrs by MTT assay 29407983
HepG2 IC50 = 13830.0 nM 4.86 Antiproliferative activity against human HepG2 cells treated for 24 hrs measured... 29037951
Bel-7402 IC50 = 23940.0 nM 4.62 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 29524728
L02 IC50 = 32860.0 nM 4.48 Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay 29524728
Bel-7402 IC50 = 46450.0 nM 4.33 Antiproliferative activity against human Bel7402 cells after 72 hrs by MTT assay 29407983
PC-3 IC50 = 57270.0 nM 4.24 Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay 29407983
L02 IC50 = 68570.0 nM 4.16 Antiproliferative activity against human LO2 cells after 72 hrs by MTT assay 29407983

Literature References

PubMed DOI Target Context # Activities
29524728 10.1016/j.ejmech.2018.02.088 Bel7402/5-FU 1
29407983 10.1016/j.ejmech.2018.01.069 Bel-7402 1
29407983 10.1016/j.ejmech.2018.01.069 Bel7402/5-FU 1
29407983 10.1016/j.ejmech.2018.01.069 PC-3 1
29407983 10.1016/j.ejmech.2018.01.069 HL-60 1
29407983 10.1016/j.ejmech.2018.01.069 L02 1
29407983 10.1016/j.ejmech.2018.01.069 Unchecked 1
29524728 10.1016/j.ejmech.2018.02.088 Unchecked 1
29524728 10.1016/j.ejmech.2018.02.088 L02 1
29037951 10.1016/j.bmcl.2017.10.014 PC-3 1
29524728 10.1016/j.ejmech.2018.02.088 Bel-7402 1
29524728 10.1016/j.ejmech.2018.02.088 PC-3 1
29524728 10.1016/j.ejmech.2018.02.088 HL-60 1
29037951 10.1016/j.bmcl.2017.10.014 PBMC 1
29037951 10.1016/j.bmcl.2017.10.014 HL-60 1
29037951 10.1016/j.bmcl.2017.10.014 THP-1 1
29037951 10.1016/j.bmcl.2017.10.014 HepG2 1

Data from ChEMBL 36 via Core Engine