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Compound Detail

CHEMBL509779

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Cc1ccc(NC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509779
Phase Preclinical
Structure Type MOL
InChI Key JVXYBZAGTIRFCQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
4.24
ALogP
2
HBA
2
HBD
62.0
PSA (Ų)
0.54
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 C21H16N2O2
MW 328.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.19 5.19 6500.0 1
Unchecked
CHEMBL612545
 IC50 5.13 5.13 7400.0 1
MCF7-DOX
CHEMBL614326
 IC50 5.08 5.08 8300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 6500.0 nM 5.19 Cytotoxicity against human wild type MCF7 cells 35717872
Unchecked IC50 = 7400.0 nM 5.13 Cytotoxicity against human MCF7/Mitox cells 35717872
MCF7-DOX IC50 = 8300.0 nM 5.08 Cytotoxicity against human MCF7-DOX cells 35717872

Literature References

PubMed DOI Target Context # Activities
18801660 10.1016/j.bmc.2008.08.074 Unchecked 4
18801660 10.1016/j.bmc.2008.08.074 Hepatitis C virus 1
18801660 10.1016/j.bmc.2008.08.074 ADMET 1
18801660 10.1016/j.bmc.2008.08.074 Nucleic Acid 1
35717872 10.1016/j.ejmech.2022.114527 MCF7 1
35717872 10.1016/j.ejmech.2022.114527 Unchecked 1
35717872 10.1016/j.ejmech.2022.114527 MCF7-DOX 1

Data from ChEMBL 36 via Core Engine