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Compound Detail

CHEMBL4456266

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CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1NC(=O)C1CSSC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4456266
Phase Preclinical
Structure Type MOL
InChI Key UTVGMDHMDAFOBZ-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

595.1
MW (Da)
7.57
ALogP
8
HBA
2
HBD
96.3
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H24ClFN4O3S2
MW 595.12
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.56

Activity Summary

IC50 6 meas. best 7.75
Kd 5 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.75 6.9975 18.0 4
Epidermal growth factor receptor
CHEMBL203
 Kd 7.3 7.232 50.0 5
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.26 6.2 550.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 18.0 nM 7.75 Inhibition of probe binding to EGFR L858R mutant (unknown origin) using rabbit r... 31023512
Epidermal growth factor receptor IC50 = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 50.0 nM 7.3 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 110.0 nM 6.96 Binding affinity to human partial length EGFR E746-A750 deletion mutant expresse... 31023512
Epidermal growth factor receptor IC50 = 210.0 nM 6.68 Inhibition of probe binding to wild type EGFR (unknown origin) using rabbit reti... 31023512
Epidermal growth factor receptor IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Receptor tyrosine-protein kinase erbB-2 IC50 = 730.0 nM 6.14 Inhibition of probe binding to HER2 (unknown origin) using rabbit reticulate lys... 31023512

Literature References

PubMed DOI Target Context # Activities
31023512 10.1016/j.bmcl.2019.04.029 Epidermal growth factor receptor 3
31023512 10.1016/j.bmcl.2019.04.029 Unchecked 1
31023512 10.1016/j.bmcl.2019.04.029 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine