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Compound Detail

CHEMBL473857

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Cc1ccc(Nc2c3ccccc3nc3ccccc23)cc1NC(=O)Oc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL473857
Phase Preclinical
Structure Type MOL
InChI Key SHDZLUAHBCZVMK-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

559.5
MW (Da)
8.33
ALogP
5
HBA
2
HBD
66.5
PSA (Ų)
0.14
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 C31H28Cl2N4O2
MW 559.50
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness -1.06

Activity Summary

IC50 5 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.12 6.8633 76.0 3
MX1
CHEMBL613704
 IC50 6.67 6.67 214.0 1
HCT-116
CHEMBL394
 IC50 6.36 6.36 434.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 76.0 nM 7.12 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
CCRF-CEM IC50 = 158.0 nM 6.8 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
MX1 IC50 = 214.0 nM 6.67 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
CCRF-CEM IC50 = 216.0 nM 6.67 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
HCT-116 IC50 = 434.0 nM 6.36 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