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Compound Detail

CHEMBL4531250

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

Basic Information

ChEMBL ID CHEMBL4531250
Phase Preclinical
Structure Type MOL
InChI Key BTIIVZRTAZXKHX-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

681.2
MW (Da)
7.73
ALogP
10
HBA
2
HBD
130.4
PSA (Ų)
0.14
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H30ClFN4O5S2
MW 681.21
Aromatic Rings 4
Heavy Atoms 46
NP-Likeness -1.37

Activity Summary

Kd 6 meas. best 7.8
IC50 5 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 7.8 6.945 16.0 6
Epidermal growth factor receptor
CHEMBL203
 IC50 7.57 6.9 26.8 4
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 16.0 nM 7.8 Binding affinity to human partial length EGFR L858R mutant (R669 to V1011 residu... 31023512
Epidermal growth factor receptor IC50 = 26.8 nM 7.57 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 = 180.0 nM 6.75 Binding affinity to human partial length EGFR E746-A750 deletion mutant expresse... 31023512
Epidermal growth factor receptor IC50 = 340.0 nM 6.47 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... -
Epidermal growth factor receptor Kd = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -
Epidermal growth factor receptor Kd = 550.0 nM 6.26 Kinase assay: KINOMEscan is based on a competition binding assay that quantitati... -

Literature References

PubMed DOI Target Context # Activities
31023512 10.1016/j.bmcl.2019.04.029 Epidermal growth factor receptor 4

Data from ChEMBL 36 via Core Engine