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Compound Detail

CHEMBL474256

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Cc1ccc(NC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc1Nc1c2ccccc2nc2c(C)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474256
Phase Preclinical
Structure Type MOL
InChI Key LRIWAQQQZGXVJP-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

573.5
MW (Da)
8.64
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 C32H30Cl2N4O2
MW 573.52
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.18

Activity Summary

IC50 10 meas. best 7.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.03 6.9233 93.0 3
MX1
CHEMBL613704
 IC50 6.79 6.79 163.0 1
HCT-116
CHEMBL394
 IC50 6.58 6.58 263.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.21 5.5033 623.0 3
PC-3
CHEMBL390
 IC50 5.35 5.35 4469.0 1
MCF7
CHEMBL387
 IC50 5.24 5.24 5713.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 93.0 nM 7.03 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
CCRF-CEM IC50 = 132.0 nM 6.88 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
CCRF-CEM IC50 = 138.0 nM 6.86 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
MX1 IC50 = 163.0 nM 6.79 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
HCT-116 IC50 = 263.0 nM 6.58 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250
NON-PROTEIN TARGET IC50 = 623.0 nM 6.21 Cytotoxicity against human H1299 cells after 72 hrs by WST1 assay 19124250
PC-3 IC50 = 4469.0 nM 5.35 Cytotoxicity against human PC3 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 4657.0 nM 5.33 Cytotoxicity against human CL1-0 cells after 72 hrs by WST1 assay 19124250
MCF7 IC50 = 5713.0 nM 5.24 Cytotoxicity against human MCF7 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 10588.0 nM 4.97 Cytotoxicity against human CL1-5 cells after 72 hrs by WST1 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 NON-PROTEIN TARGET 3
19124250 10.1016/j.bmc.2008.12.022 MX1 1
19124250 10.1016/j.bmc.2008.12.022 HCT-116 1
19124250 10.1016/j.bmc.2008.12.022 PC-3 1
19124250 10.1016/j.bmc.2008.12.022 MCF7 1

Data from ChEMBL 36 via Core Engine