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Compound Detail

CHEMBL497753

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O=C(Nc1ccc(N(CCCl)CCCl)cc1)Nc1c2ccccc2nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL497753
Phase Preclinical
Structure Type MOL
InChI Key NSWYVRNRDWHMNG-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
6.32
ALogP
3
HBA
2
HBD
57.3
PSA (Ų)
0.25
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22Cl2N4O
MW 453.37
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.64 6.49 228.9 3
MX1
CHEMBL613704
 IC50 6.09 6.09 810.1 1
HCT-116
CHEMBL394
 IC50 6.05 6.05 899.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 228.9 nM 6.64 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 18450456
CCRF-CEM IC50 = 378.1 nM 6.42 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 18450456
CCRF-CEM IC50 = 385.4 nM 6.41 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 18450456
MX1 IC50 = 810.1 nM 6.09 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 18450456
HCT-116 IC50 = 899.8 nM 6.05 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 18450456

Literature References

PubMed DOI Target Context # Activities
18450456 10.1016/j.bmc.2008.04.024 CCRF-CEM 5
18450456 10.1016/j.bmc.2008.04.024 MX1 1
18450456 10.1016/j.bmc.2008.04.024 HCT-116 1

Data from ChEMBL 36 via Core Engine