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Compound Detail

CHEMBL1968672

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CC(C)(CN1C(=O)C(Cl)=C(Cl)C1=O)CN1C(=O)C(Cl)=C(Cl)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1968672
Phase Preclinical
Structure Type MOL
InChI Key PCOXPBOKDABARQ-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

400.1
MW (Da)
2.13
ALogP
4
HBA
0
HBD
74.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10Cl4N2O4
MW 400.05
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.26

Activity Summary

IC50 8 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN
CHEMBL2146312
 IC50 6.64 5.345 230.0 2
K562
CHEMBL385
 IC50 5.75 5.75 1800.0 1
HeLa
CHEMBL399
 IC50 5.57 5.57 2700.0 1
HEK-293T
CHEMBL3706568
 IC50 5.51 5.51 3100.0 1
A549
CHEMBL392
 IC50 5.47 5.47 3400.0 1
PC-3
CHEMBL390
 IC50 5.17 5.17 6800.0 1
RecQ-like DNA helicase BLM
CHEMBL1293237
 IC50 4.95 4.95 11300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN IC50 = 230.0 nM 6.64 Inhibition of WRN (unknown origin) 38521175
K562 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human K562 cells incubated for 48 hrs by MTT ... 38442524
HeLa IC50 = 2700.0 nM 5.57 Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ... 38442524
HEK-293T IC50 = 3100.0 nM 5.51 Antiproliferative activity against HEK293T cells incubated for 48 hrs by MTT ass... 38442524
A549 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... 38442524
PC-3 IC50 = 6800.0 nM 5.17 Antiproliferative activity against human PC-3 cells incubated for 48 hrs by MTT ... 38442524
RecQ-like DNA helicase BLM IC50 = 11300.0 nM 4.95 Inhibition of BLM (unknown origin) ATPase activity 38521175
Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN IC50 = 88700.0 nM 4.05 Inhibition of WRN (unknown origin) ATPase activity 38521175

Literature References

PubMed DOI Target Context # Activities
38442524 10.1016/j.bmc.2024.117660 PC-3 2
38442524 10.1016/j.bmc.2024.117660 K562 2
38442524 10.1016/j.bmc.2024.117660 A549 2
38442524 10.1016/j.bmc.2024.117660 HeLa 2
38442524 10.1016/j.bmc.2024.117660 HEK-293T 2
38521175 10.1016/j.bmcl.2024.129711 Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN 2
38521175 10.1016/j.bmcl.2024.129711 Unchecked 2
38521175 10.1016/j.bmcl.2024.129711 Eukaryotic initiation factor 4A-I 2
38521175 10.1016/j.bmcl.2024.129711 RecQ-like DNA helicase BLM 1

Data from ChEMBL 36 via Core Engine