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Compound Detail

CHEMBL506441

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CCOC(=O)Nc1cc(COC(=O)Nc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506441
Phase Preclinical
Structure Type MOL
InChI Key VECNPTMKYJUWPK-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

646.6
MW (Da)
8.73
ALogP
7
HBA
3
HBD
104.8
PSA (Ų)
0.09
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H33Cl2N5O4
MW 646.57
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.89

Activity Summary

IC50 5 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.07 6.7267 85.0 3
MX1
CHEMBL613704
 IC50 6.22 6.22 597.0 1
HCT-116
CHEMBL394
 IC50 6.12 6.12 752.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 85.0 nM 7.07 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
CCRF-CEM IC50 = 243.0 nM 6.61 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
CCRF-CEM IC50 = 319.0 nM 6.5 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
MX1 IC50 = 597.0 nM 6.22 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
HCT-116 IC50 = 752.0 nM 6.12 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250

Literature References

PubMed DOI Target Context # Activities
19124250 10.1016/j.bmc.2008.12.022 CCRF-CEM 5
19124250 10.1016/j.bmc.2008.12.022 MX1 1
19124250 10.1016/j.bmc.2008.12.022 HCT-116 1

Data from ChEMBL 36 via Core Engine