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Compound Detail

CHEMBL5201846

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

Basic Information

ChEMBL ID CHEMBL5201846
Phase Preclinical
Structure Type MOL
InChI Key YISSGLCFSAVMBW-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

551.7
MW (Da)
4.43
ALogP
10
HBA
2
HBD
113.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N9O2
MW 551.66
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -1.41

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.0 7.1567 10.0 6
NCI-H1975
CHEMBL614348
 IC50 5.81 5.81 1560.0 2
A549
CHEMBL392
 IC50 5.6 5.6 2530.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of EGFR L858R/T790M mutant (unknown origin) by mobility shift assay 35696862
Epidermal growth factor receptor IC50 = 29.0 nM 7.54 Inhibition of wild type EGFR (unknown origin) by mobility shift assay 35696862
Epidermal growth factor receptor IC50 = 29.0 nM 7.54 Inhibition of human wild-type EGFR 38879996
Epidermal growth factor receptor IC50 = 242.0 nM 6.62 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) by mobility shift a... 35696862
Epidermal growth factor receptor IC50 = 242.0 nM 6.62 Inhibition of EGFR L858R/T790M (unknown origin) 38879996
Epidermal growth factor receptor IC50 = 242.0 nM 6.62 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) 38879996
NCI-H1975 IC50 = 1560.0 nM 5.81 Antiproliferative activity against human H1975 cells assessed as cell viability ... 35696862
NCI-H1975 IC50 = 1560.0 nM 5.81 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 38879996
A549 IC50 = 2530.0 nM 5.6 Antiproliferative activity against human A549 cells assessed as cell viability a... 35696862
A549 IC50 = 2530.0 nM 5.6 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 NCI-H1975 13
35696862 10.1016/j.ejmech.2022.114492 Epidermal growth factor receptor 4
35696862 10.1016/j.ejmech.2022.114492 A549 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
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