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Compound Detail

CHEMBL502039

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CCOC(=O)Nc1cc(COC(=O)Oc2ccc(N(CCCl)CCCl)cc2)cc(Nc2c3ccccc3nc3ccccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL502039
Phase Preclinical
Structure Type MOL
InChI Key KDFNXGUPWLOGNL-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

647.6
MW (Da)
8.70
ALogP
8
HBA
2
HBD
102.0
PSA (Ų)
0.06
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 C34H32Cl2N4O5
MW 647.56
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -0.82

Activity Summary

IC50 10 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MX1
CHEMBL613704
 IC50 7.05 7.05 89.0 1
CCRF-CEM
CHEMBL382
 IC50 6.5 6.37 315.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.39 6.0033 410.0 3
HCT-116
CHEMBL394
 IC50 6.19 6.19 639.0 1
MCF7
CHEMBL387
 IC50 4.7 4.7 19802.0 1
PC-3
CHEMBL390
 IC50 4.63 4.63 23331.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MX1 IC50 = 89.0 nM 7.05 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
CCRF-CEM IC50 = 315.0 nM 6.5 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
NON-PROTEIN TARGET IC50 = 410.0 nM 6.39 Cytotoxicity against human CL1-0 cells after 72 hrs by WST1 assay 19124250
CCRF-CEM IC50 = 482.0 nM 6.32 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
CCRF-CEM IC50 = 509.0 nM 6.29 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
NON-PROTEIN TARGET IC50 = 527.0 nM 6.28 Cytotoxicity against human H1299 cells after 72 hrs by WST1 assay 19124250
HCT-116 IC50 = 639.0 nM 6.19 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250
NON-PROTEIN TARGET IC50 = 4560.0 nM 5.34 Cytotoxicity against human CL1-5 cells after 72 hrs by WST1 assay 19124250
MCF7 IC50 = 19802.0 nM 4.7 Cytotoxicity against human MCF7 cells after 72 hrs by WST1 assay 19124250
PC-3 IC50 = 23331.0 nM 4.63 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 MX1 4
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 MCF7 1
19124250 10.1016/j.bmc.2008.12.022 PC-3 1

Data from ChEMBL 36 via Core Engine