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Compound Detail

CHEMBL482340

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O=C(Nc1cc(CO)cc(Nc2c3ccccc3nc3ccccc23)c1)Oc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL482340
Phase Preclinical
Structure Type MOL
InChI Key WAXQOARUCAATOT-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

575.5
MW (Da)
7.52
ALogP
6
HBA
3
HBD
86.7
PSA (Ų)
0.12
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 C31H28Cl2N4O3
MW 575.50
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -0.73

Activity Summary

IC50 10 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CCRF-CEM
CHEMBL382
 IC50 7.12 6.9033 75.0 3
MX1
CHEMBL613704
 IC50 7.0 7.0 99.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.55 5.8067 284.0 3
HCT-116
CHEMBL394
 IC50 6.25 6.25 568.0 1
PC-3
CHEMBL390
 IC50 5.79 5.79 1609.0 1
MCF7
CHEMBL387
 IC50 5.32 5.32 4797.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 6.41 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CCRF-CEM IC50 = 75.0 nM 7.12 Cytotoxicity against human CCRF-CEM cells after 72 hrs by XTT assay 19124250
MX1 IC50 = 99.0 nM 7.0 Cytotoxicity against human MX1 cells after 72 hrs by SRB assay 19124250
CCRF-CEM IC50 = 140.0 nM 6.85 Cytotoxicity against taxol-resistant human CCRF-CEM cells after 72 hrs by XTT as... 19124250
CCRF-CEM IC50 = 184.0 nM 6.74 Cytotoxicity against vinblastine-resistant human CCRF-CEM cells after 72 hrs by ... 19124250
NON-PROTEIN TARGET IC50 = 284.0 nM 6.55 Cytotoxicity against human H1299 cells after 72 hrs by WST1 assay 19124250
HCT-116 IC50 = 568.0 nM 6.25 Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay 19124250
PC-3 IC50 = 1609.0 nM 5.79 Cytotoxicity against human PC3 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 2695.0 nM 5.57 Cytotoxicity against human CL1-0 cells after 72 hrs by WST1 assay 19124250
MCF7 IC50 = 4797.0 nM 5.32 Cytotoxicity against human MCF7 cells after 72 hrs by WST1 assay 19124250
NON-PROTEIN TARGET IC50 = 5064.0 nM 5.3 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 MX1 4
19124250 10.1016/j.bmc.2008.12.022 Unchecked 4
19124250 10.1016/j.bmc.2008.12.022 NON-PROTEIN TARGET 3
19124250 10.1016/j.bmc.2008.12.022 HCT-116 2
19124250 10.1016/j.bmc.2008.12.022 PC-3 1
19124250 10.1016/j.bmc.2008.12.022 MCF7 1
19124250 10.1016/j.bmc.2008.12.022 Mus musculus 1
19124250 10.1016/j.bmc.2008.12.022 Plasma 1

Data from ChEMBL 36 via Core Engine