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Compound Detail

CHEMBL375931

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O=C1c2cnccc2C(=O)c2nc3cc(CCO)ccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375931
Phase Preclinical
Structure Type MOL
InChI Key NONRLXFZTQKVFE-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

305.3
MW (Da)
1.33
ALogP
6
HBA
1
HBD
93.0
PSA (Ų)
0.60
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11N3O3
MW 305.29
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness 0.07

Activity Summary

IC50 5 meas. best 6.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.58 6.58 260.0 1
A549
CHEMBL392
 IC50 6.48 6.48 330.0 1
Col2
CHEMBL614462
 IC50 5.98 5.98 1050.0 1
HL-60
CHEMBL383
 IC50 5.94 5.94 1140.0 1
HT-1080
CHEMBL614580
 IC50 5.94 5.94 1140.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 260.0 nM 6.58 Cytotoxicity against human SNU638 cells after 3 days by SRB assay 17035025
A549 IC50 = 330.0 nM 6.48 Cytotoxicity against human A549 cells after 3 days by SRB assay 17035025
Col2 IC50 = 1050.0 nM 5.98 Cytotoxicity against human Col2 cells after 3 days by SRB assay 17035025
HT-1080 IC50 = 1140.0 nM 5.94 Cytotoxicity against human HT1080 cells after 3 days by SRB assay 17035025
HL-60 IC50 = 1140.0 nM 5.94 Cytotoxicity against human HL60 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
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
17035025 10.1016/j.bmc.2006.09.040 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine