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Compound Detail

CHEMBL499940

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

Basic Information

ChEMBL ID CHEMBL499940
Phase Preclinical
Structure Type MOL
InChI Key FJWUBFPJSRBHHE-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

660.6
MW (Da)
9.12
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 C35H35Cl2N5O4
MW 660.60
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -0.89

Activity Summary

IC50 10 meas. best 6.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 6.72 6.3433 189.0 3
HCT-116
CHEMBL394
 IC50 6.52 6.52 301.0 1
MX1
CHEMBL613704
 IC50 5.95 5.95 1130.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.4 5.2067 3996.0 3
MCF7
CHEMBL387
 IC50 5.15 5.15 7012.0 1
PC-3
CHEMBL390
 IC50 4.8 4.8 15980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 189.0 nM 6.72 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
HCT-116 IC50 = 301.0 nM 6.52 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250
CCRF-CEM IC50 = 648.0 nM 6.19 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
CCRF-CEM IC50 = 753.0 nM 6.12 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
MX1 IC50 = 1130.0 nM 5.95 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
NON-PROTEIN TARGET IC50 = 3996.0 nM 5.4 Cytotoxicity against human CL1-0 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 6629.0 nM 5.18 Cytotoxicity against human CL1-5 cells after 72 hrs by WST1 assay 19124250
MCF7 IC50 = 7012.0 nM 5.15 Cytotoxicity against human MCF7 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 9171.0 nM 5.04 Cytotoxicity against human H1299 cells after 72 hrs by WST1 assay 19124250
PC-3 IC50 = 15980.0 nM 4.8 Cytotoxicity against human PC3 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 HCT-116 1
19124250 10.1016/j.bmc.2008.12.022 MX1 1
19124250 10.1016/j.bmc.2008.12.022 MCF7 1
19124250 10.1016/j.bmc.2008.12.022 PC-3 1

Data from ChEMBL 36 via Core Engine