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Compound Detail

CHEMBL11645

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COc1ccc(NC2=C(Cl)C(=O)c3ccncc3C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL11645
Phase Preclinical
Structure Type MOL
InChI Key DMRNLJKRCVCUHO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

314.7
MW (Da)
3.03
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.94
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11ClN2O3
MW 314.73
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.45

Activity Summary

IC50 5 meas. best 6.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.11 6.11 780.0 1
ADMET
CHEMBL612558
 IC50 5.87 5.87 1350.0 1
HT-1080
CHEMBL614580
 IC50 5.81 5.81 1560.0 1
A549
CHEMBL392
 IC50 5.8 5.8 1590.0 1
Col2
CHEMBL614462
 IC50 5.14 5.14 7230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 780.0 nM 6.11 Cytotoxicity against human HL60 cells after 3 days by SRB assay 17035025
ADMET IC50 = 1350.0 nM 5.87 Cytotoxicity against human SNU638 cells after 3 days by SRB assay 17035025
HT-1080 IC50 = 1560.0 nM 5.81 Cytotoxicity against human HT1080 cells after 3 days by SRB assay 17035025
A549 IC50 = 1590.0 nM 5.8 Cytotoxicity against human A549 cells after 3 days by SRB assay 17035025
Col2 IC50 = 7230.0 nM 5.14 Cytotoxicity against human Col2 cells after 3 days by SRB assay 17035025

Literature References

PubMed DOI Target Context # Activities
17035025 10.1016/j.bmc.2006.09.040 ADMET 2
17035025 10.1016/j.bmc.2006.09.040 No relevant target 2
10328288 10.1016/s0960-894x(99)00152-3 A549 1
10328288 10.1016/s0960-894x(99)00152-3 SK-OV-3 1
10328288 10.1016/s0960-894x(99)00152-3 SK-MEL-2 1
10328288 10.1016/s0960-894x(99)00152-3 XF498 1
10328288 10.1016/s0960-894x(99)00152-3 HCT-15 1
17035025 10.1016/j.bmc.2006.09.040 A549 1
17035025 10.1016/j.bmc.2006.09.040 Col2 1
17035025 10.1016/j.bmc.2006.09.040 HT-1080 1
17035025 10.1016/j.bmc.2006.09.040 HL-60 1
17035025 10.1016/j.bmc.2006.09.040 Caco-2 1
17035025 10.1016/j.bmc.2006.09.040 Unchecked 1

Data from ChEMBL 36 via Core Engine