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Compound Detail

CHEMBL5206298

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COc1cc(N(C)CCN(C)C)c(NC(=O)c2ccncn2)cc1Nc1nccc(-c2cn(CCCO)c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5206298
Phase Preclinical
Structure Type MOL
InChI Key GGHJFMZZBAABTI-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

595.7
MW (Da)
4.27
ALogP
11
HBA
3
HBD
133.6
PSA (Ų)
0.18
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37N9O3
MW 595.71
Aromatic Rings 5
Heavy Atoms 44
NP-Likeness -1.46

Activity Summary

IC50 10 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.39 6.7033 41.0 6
NCI-H1975
CHEMBL614348
 IC50 5.67 5.67 2120.0 2
A549
CHEMBL392
 IC50 5.58 5.58 2660.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 41.0 nM 7.39 Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay 35696862
Epidermal growth factor receptor IC50 = 161.0 nM 6.79 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift a... 35696862
Epidermal growth factor receptor IC50 = 161.0 nM 6.79 Inhibition of EGFR L858R/T790M (unknown origin) 38879996
Epidermal growth factor receptor IC50 = 161.0 nM 6.79 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) 38879996
Epidermal growth factor receptor IC50 = 590.0 nM 6.23 Inhibition of wild type EGFR (unknown origin) by mobility shift assay 35696862
Epidermal growth factor receptor IC50 = 590.0 nM 6.23 Inhibition of human wild-type EGFR 38879996
NCI-H1975 IC50 = 2120.0 nM 5.67 Antiproliferative activity against human H1975 cells assessed as cell viability ... 35696862
NCI-H1975 IC50 = 2120.0 nM 5.67 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 38879996
A549 IC50 = 2660.0 nM 5.58 Antiproliferative activity against human A549 cells assessed as cell viability a... 35696862
A549 IC50 = 2660.0 nM 5.58 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 38879996

Literature References

PubMed DOI Target Context # Activities
35696862 10.1016/j.ejmech.2022.114492 Epidermal growth factor receptor 4
38879996 10.1016/j.bmc.2024.117796 Epidermal growth factor receptor 3
35696862 10.1016/j.ejmech.2022.114492 Unchecked 1
35696862 10.1016/j.ejmech.2022.114492 Hepatocyte growth factor receptor 1
35696862 10.1016/j.ejmech.2022.114492 A549 1
35696862 10.1016/j.ejmech.2022.114492 NCI-H1975 1
38879996 10.1016/j.bmc.2024.117796 NCI-H1975 1
38879996 10.1016/j.bmc.2024.117796 A549 1

Data from ChEMBL 36 via Core Engine