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Compound Detail

CHEMBL5187781

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COc1cc(N(C)C)c(NC(=O)c2c[nH]cn2)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5187781
Phase Preclinical
Structure Type MOL
InChI Key AWJQSGPZTMCZNV-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
4.43
ALogP
8
HBA
3
HBD
113.0
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N8O2
MW 482.55
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.15

Activity Summary

IC50 2 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.51 5.51 3120.0 1
A549
CHEMBL392
 IC50 5.45 5.45 3560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 3120.0 nM 5.51 Antiproliferative activity against human H1975 cells assessed as cell viability ... 35696862
A549 IC50 = 3560.0 nM 5.45 Antiproliferative activity against human A549 cells assessed as cell viability a... 35696862

Literature References

PubMed DOI Target Context # Activities
35696862 10.1016/j.ejmech.2022.114492 Epidermal growth factor receptor 1
35696862 10.1016/j.ejmech.2022.114492 A549 1
35696862 10.1016/j.ejmech.2022.114492 NCI-H1975 1

Data from ChEMBL 36 via Core Engine