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Compound Detail

CHEMBL278918

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Cc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278918
Phase Preclinical
Structure Type MOL
InChI Key GDPRJMAJFSDBKX-UHFFFAOYSA-N
4
Targets
13
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

232.2
MW (Da)
3.28
ALogP
1
HBA
0
HBD
3.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H15Cl2N
MW 232.15
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -0.93

Activity Summary

IC50 13 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UV4
CHEMBL612800
 IC50 6.77 5.575 170.0 2
ADMET
CHEMBL612558
 IC50 6.68 6.3933 210.0 3
P388
CHEMBL389
 IC50 6.39 5.522 410.0 5
CHO-AA8
CHEMBL614555
 IC50 5.54 5.5133 2900.0 3

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.08 hr -
T1/2 1.5 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UV4 IC50 = 170.0 nM 6.77 In vitro cytotoxicity against transformed chinese hamster fibroblast line UV4. 2319563
ADMET IC50 = 210.0 nM 6.68 Evaluated for inhibitory concentration against UV-4 cells under aerobic conditio... 2296009
ADMET IC50 = 400.0 nM 6.4 Evaluated for inhibitory concentration against UV-4 cells under aerobic conditio... 2296009
P388 IC50 = 410.0 nM 6.39 In vitro cytotoxicity against P388 murine leukemia 2319563
P388 IC50 = 410.0 nM 6.39 Cytotoxicity against P388 leukemia cell line 2231599
P388 IC50 = 630.0 nM 6.2 In vitro cytotoxicity against murine leukemia P388 cell line. 1992124
ADMET IC50 = 790.0 nM 6.1 Ratio = (aerobic IC50 / hypoxic IC50) determined against UV-4 cells with an 18 h... 2296009
CHO-AA8 IC50 = 2900.0 nM 5.54 Compound was evaluated for in vitro cytotoxicities against Chinese hamster ovary... 1992124
CHO-AA8 IC50 = 3200.0 nM 5.5 In vitro cytotoxicity against transformed chinese hamster fibroblast line AA8 2319563
CHO-AA8 IC50 = 3200.0 nM 5.5 Cytotoxicity against AA8 cell line 2231599
P388 IC50 = 36000.0 nM 4.44 Percentage increase in lifespan of drug-related tumor bearing animals when heate... 1992124
UV4 IC50 = 42000.0 nM 4.38 Hypersensitivity factor obtained from in vitro cytotoxicities against Chinese ha... 1992124
P388 IC50 = 65000.0 nM 4.19 Optimal dose administered as a single dose by intraperitoneal inoculation of 10 ... 1992124

Literature References

PubMed DOI Target Context # Activities
2296009 10.1021/jm00163a019 ADMET 7
7277394 10.1021/jm00139a018 Mus musculus 4
2231599 10.1021/jm00173a016 Nucleic Acid 4
1992124 10.1021/jm00105a038 P388 3
2319563 10.1021/jm00166a015 P388 3
2231599 10.1021/jm00173a016 P388 3
7783158 10.1021/jm00012a027 ADMET 2
513075 10.1021/jm00196a023 B16 2
2231599 10.1021/jm00173a016 ADMET 2
2319563 10.1021/jm00166a015 ADMET 2
619146 10.1021/jm00199a004 No relevant target 1
2231599 10.1021/jm00173a016 Unchecked 1
2231599 10.1021/jm00173a016 CHO-AA8 1
2319563 10.1021/jm00166a015 Unchecked 1
2319563 10.1021/jm00166a015 UV4 1
2319563 10.1021/jm00166a015 CHO-AA8 1
2296009 10.1021/jm00163a019 Unchecked 1
1992124 10.1021/jm00105a038 UV4 1
1992124 10.1021/jm00105a038 CHO-AA8 1

Data from ChEMBL 36 via Core Engine