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Compound Detail

CHEMBL5597916

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COc1cc(C2CCNCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5597916
Phase Preclinical
Structure Type MOL
InChI Key FJMLHLTVDMXQCW-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

503.0
MW (Da)
4.46
ALogP
8
HBA
4
HBD
117.3
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27ClN6O3S
MW 503.03
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 7 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.22 7.5067 6.0 6
Hepatocyte growth factor receptor
CHEMBL3717
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 6.0 nM 8.22 Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing ... -
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 39143914
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 16.0 nM 7.8 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Hepatocyte growth factor receptor IC50 = 120.0 nM 6.92 Kinase Inhibitory Activity Assay: The inhibitory activity on a C797S-containing ... -
Epidermal growth factor receptor IC50 = 2100.0 nM 5.68 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -

Literature References

PubMed DOI Target Context # Activities
39143914 10.1021/acs.jmedchem.4c00361 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine