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Compound Detail

CHEMBL5187838

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

Basic Information

ChEMBL ID CHEMBL5187838
Phase Preclinical
Structure Type MOL
InChI Key KRXROXSPQRVKGS-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

631.2
MW (Da)
3.58
ALogP
11
HBA
4
HBD
135.2
PSA (Ų)
0.25
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39ClN8O4S
MW 631.20
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.56

Activity Summary

IC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.4 7.9938 0.4 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.4 nM 9.4 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 0.8 nM 9.1 Inhibition of EGFR Del19/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 0.8 nM 9.1 Inhibition of human EGFR del19/T790M/C797S mutant using ATP-labelled peptide sub... 33243531
Epidermal growth factor receptor IC50 = 0.8 nM 9.1 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 31.0 nM 7.51 Inhibitory Ability Assay: The composition of the assay buffer used in the activi... -
Epidermal growth factor receptor IC50 = 260.0 nM 6.58 Inhibition of wild type EGFR (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 260.0 nM 6.58 Inhibition of human wild type EGFR using ATP-labelled peptide substrate by HTRF ... 33243531
Epidermal growth factor receptor IC50 = 260.0 nM 6.58 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

Data from ChEMBL 36 via Core Engine