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Compound Detail

CHEMBL444562

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COc1ccc(Nc2c3ccccc3nc3c(C)cccc23)cc1NC(=O)Oc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL444562
Phase Preclinical
Structure Type MOL
InChI Key LOGBHEYCSOITDE-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

589.5
MW (Da)
8.34
ALogP
6
HBA
2
HBD
75.7
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30Cl2N4O3
MW 589.52
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.09

Activity Summary

IC50 10 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.62 7.3033 24.0 3
MX1
CHEMBL613704
 IC50 6.86 6.86 138.0 1
HCT-116
CHEMBL394
 IC50 6.62 6.62 238.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.45 5.7167 357.0 3
PC-3
CHEMBL390
 IC50 5.8 5.8 1576.0 1
MCF7
CHEMBL387
 IC50 5.46 5.46 3433.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 24.0 nM 7.62 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
CCRF-CEM IC50 = 27.0 nM 7.57 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
MX1 IC50 = 138.0 nM 6.86 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
CCRF-CEM IC50 = 190.0 nM 6.72 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
HCT-116 IC50 = 238.0 nM 6.62 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250
NON-PROTEIN TARGET IC50 = 357.0 nM 6.45 Cytotoxicity against human H1299 cells after 72 hrs by WST1 assay 19124250
PC-3 IC50 = 1576.0 nM 5.8 Cytotoxicity against human PC3 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 2251.0 nM 5.65 Cytotoxicity against human CL1-0 cells after 72 hrs by WST1 assay 19124250
MCF7 IC50 = 3433.0 nM 5.46 Cytotoxicity against human MCF7 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 8850.0 nM 5.05 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