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Compound Detail

CHEMBL17360

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COc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17360
Phase Preclinical
Structure Type MOL
InChI Key XEXFMTLVGVELAA-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
2
PK Parameters
17
Publications
0
Known Names

Molecular Properties

248.2
MW (Da)
2.98
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.72
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 C11H15Cl2NO
MW 248.15
Aromatic Rings 1
Heavy Atoms 15
NP-Likeness -0.70

Activity Summary

IC50 8 meas. best 6.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
UV4
CHEMBL612800
 IC50 6.47 6.47 340.0 1
ADMET
CHEMBL612558
 IC50 6.39 6.28 410.0 3
P388
CHEMBL389
 IC50 6.2 6.2 630.0 2
CHO-AA8
CHEMBL614555
 IC50 5.54 5.54 2900.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.27 hr -
T1/2 0.4 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
UV4 IC50 = 340.0 nM 6.47 In vitro cytotoxicity against transformed chinese hamster fibroblast line UV4. 2319563
ADMET IC50 = 410.0 nM 6.39 Evaluated for inhibitory concentration against UV-4 cells under aerobic conditio... 2296009
ADMET IC50 = 450.0 nM 6.35 Evaluated for inhibitory concentration against UV-4 cells under aerobic conditio... 2296009
P388 IC50 = 630.0 nM 6.2 In vitro cytotoxicity against P388 murine leukemia 2319563
P388 IC50 = 630.0 nM 6.2 Cytotoxicity against P388 leukemia cell line 2231599
ADMET IC50 = 800.0 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 In vitro cytotoxicity against transformed chinese hamster fibroblast line AA8 2319563
CHO-AA8 IC50 = 2900.0 nM 5.54 Cytotoxicity against AA8 cell line 2231599

Literature References

PubMed DOI Target Context # Activities
2296009 10.1021/jm00163a019 ADMET 7
7277394 10.1021/jm00139a018 Mus musculus 4
2319563 10.1021/jm00166a015 P388 3
2231599 10.1021/jm00173a016 P388 3
2319563 10.1021/jm00166a015 ADMET 2
7783158 10.1021/jm00012a027 ADMET 2
513075 10.1021/jm00196a023 B16 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
2231599 10.1021/jm00173a016 Nucleic Acid 1
2231599 10.1021/jm00173a016 No relevant target 1
2231599 10.1021/jm00173a016 CHO-AA8 1
2231599 10.1021/jm00173a016 Unchecked 1
619146 10.1021/jm00199a004 L1210 1
619146 10.1021/jm00199a004 No relevant target 1

Data from ChEMBL 36 via Core Engine