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Compound Detail

CHEMBL5408450

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O=C(NN1CCN(c2ccccc2)CC1)c1cccc2c(=O)c3ccccc3[nH]c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5408450
Phase Preclinical
Structure Type MOL
InChI Key KKRJMROSMVGPCS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.15
ALogP
4
HBA
2
HBD
68.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O2
MW 398.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.85

Activity Summary

IC50 3 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.35 5.35 4500.0 1
Unchecked
CHEMBL612545
 IC50 5.29 5.29 5100.0 1
MCF7-DOX
CHEMBL614326
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 4500.0 nM 5.35 Cytotoxicity against human wild type MCF7 cells 35717872
Unchecked IC50 = 5100.0 nM 5.29 Cytotoxicity against human MCF7/Mitox cells 35717872
MCF7-DOX IC50 = 6600.0 nM 5.18 Cytotoxicity against human MCF7-DOX cells 35717872

Literature References

PubMed DOI Target Context # Activities
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