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Compound Detail

CHEMBL499306

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Cc1ccc(NC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499306
Phase Preclinical
Structure Type MOL
InChI Key GISNHEXTEARWCY-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

572.5
MW (Da)
8.68
ALogP
4
HBA
3
HBD
69.3
PSA (Ų)
0.12
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H31Cl2N5O
MW 572.54
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.27

Activity Summary

IC50 5 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.94 7.73 11.4 3
HCT-116
CHEMBL394
 IC50 6.8 6.8 158.1 1
MX1
CHEMBL613704
 IC50 6.23 6.23 588.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 11.4 nM 7.94 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 18450456
CCRF-CEM IC50 = 23.0 nM 7.64 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 18450456
CCRF-CEM IC50 = 24.5 nM 7.61 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 18450456
HCT-116 IC50 = 158.1 nM 6.8 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 18450456
MX1 IC50 = 588.6 nM 6.23 Cytotoxicity against human MX1 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