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Compound Detail

CHEMBL5205943

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CN(C)CCCO/N=C1C(=C2/C(=O)Nc3ccccc32)/Nc2ccccc2/1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5205943
Phase Preclinical
Structure Type MOL
InChI Key QURZLHALIUSWDR-POIIKYJHSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.15
ALogP
5
HBA
2
HBD
66.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2
MW 362.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.20

Activity Summary

IC50 3 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 6.36 6.36 440.0 1
A549
CHEMBL392
 IC50 6.21 6.21 610.0 1
HCT-116
CHEMBL394
 IC50 6.15 6.15 710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 440.0 nM 6.36 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34662748
A549 IC50 = 610.0 nM 6.21 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 34662748
HCT-116 IC50 = 710.0 nM 6.15 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 34662748

Literature References

PubMed DOI Target Context # Activities
34662748 10.1016/j.ejmech.2021.113904 MDA-MB-231 5
34662748 10.1016/j.ejmech.2021.113904 Histone chaperone ASF1A 1
34662748 10.1016/j.ejmech.2021.113904 Serine/threonine-protein kinase tousled-like 2 1
34662748 10.1016/j.ejmech.2021.113904 A549 1
34662748 10.1016/j.ejmech.2021.113904 HCT-116 1
34662748 10.1016/j.ejmech.2021.113904 IMR-90 1
34662748 10.1016/j.ejmech.2021.113904 MRC5 1

Data from ChEMBL 36 via Core Engine