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Compound Detail

CHEMBL5172794

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COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5172794
Phase Preclinical
Structure Type MOL
InChI Key MPISIZFSGAZROV-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

601.2
MW (Da)
4.21
ALogP
10
HBA
3
HBD
115.0
PSA (Ų)
0.33
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37ClN8O3S
MW 601.18
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.7 8.22 0.2 8
BaF3
CHEMBL614524
 IC50 7.57 7.57 27.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of human EGFR del19/T790M/C797S mutant using ATP-labelled peptide sub... 33243531
Epidermal growth factor receptor IC50 = 0.2 nM 9.7 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 0.7 nM 9.15 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 4.0 nM 8.4 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
BaF3 IC50 = 27.0 nM 7.57 Inhibition of cell growth in mouse BaF3 cells harboring EGFR del19/T790M/C797S m... 38908104
Epidermal growth factor receptor IC50 = 430.0 nM 6.37 Inhibition of wild type EGFR (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 430.0 nM 6.37 Inhibition of human wild type EGFR using ATP-labelled peptide substrate by HTRF ... 33243531
Epidermal growth factor receptor IC50 = 430.0 nM 6.37 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -

Literature References

PubMed DOI Target Context # Activities
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 2
33243531 10.1016/j.ejmech.2020.112995 Epidermal growth factor receptor 2
38908104 10.1016/j.ejmech.2024.116590 BaF3 1

Data from ChEMBL 36 via Core Engine