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Compound Detail

CHEMBL17942

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CN(C)C(=O)c1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17942
Phase Preclinical
Structure Type MOL
InChI Key CMWKUHNLNXOMSD-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names

Molecular Properties

289.2
MW (Da)
2.67
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H18Cl2N2O
MW 289.21
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.23

Activity Summary

IC50 6 meas. best 6.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.02 5.5533 950.0 3
UV4
CHEMBL612800
 IC50 5.92 5.92 1200.0 1
P388
CHEMBL389
 IC50 4.72 4.72 19200.0 1
CHO-AA8
CHEMBL614555
 IC50 4.55 4.55 28000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 12.1 hr -
T1/2 12.6 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 950.0 nM 6.02 Ratio = (aerobic IC50 / hypoxic IC50) determined against UV-4 cells with an 18 h... 2296009
UV4 IC50 = 1200.0 nM 5.92 In vitro cytotoxicity against transformed chinese hamster fibroblast line UV4. 2319563
ADMET IC50 = 1580.0 nM 5.8 Evaluated for inhibitory concentration against UV-4 cells under aerobic conditio... 2296009
ADMET IC50 = 14600.0 nM 4.84 Evaluated for inhibitory concentration against UV-4 cells under aerobic conditio... 2296009
P388 IC50 = 19200.0 nM 4.72 In vitro cytotoxicity against P388 murine leukemia 2319563
CHO-AA8 IC50 = 28000.0 nM 4.55 In vitro cytotoxicity against transformed chinese hamster fibroblast line AA8 2319563

Literature References

PubMed DOI Target Context # Activities
2296009 10.1021/jm00163a019 ADMET 7
2319563 10.1021/jm00166a015 P388 3
7783158 10.1021/jm00012a027 ADMET 2
2319563 10.1021/jm00166a015 ADMET 2
2296009 10.1021/jm00163a019 Unchecked 1
2319563 10.1021/jm00166a015 CHO-AA8 1
2319563 10.1021/jm00166a015 UV4 1
2319563 10.1021/jm00166a015 Unchecked 1

Data from ChEMBL 36 via Core Engine