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Compound Detail

CHEMBL4526992

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CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC(=O)CSc1ncc[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526992
Phase Preclinical
Structure Type MOL
InChI Key TUFACGKVZLPVIL-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
1
PK Parameters
11
Publications
0
Known Names

Molecular Properties

473.9
MW (Da)
4.99
ALogP
8
HBA
2
HBD
102.0
PSA (Ų)
0.21
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17ClFN5O3S
MW 473.92
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.81

Activity Summary

IC50 3 meas. best 9.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.21 8.39 0.6 2
NCI-H1975
CHEMBL614348
 IC50 5.85 5.85 1400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 24.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.62 nM 9.21 Inhibition of recombinant human wild type GST-tagged EGFR (668 to 1210 residues)... 30472599
Epidermal growth factor receptor IC50 = 27.0 nM 7.57 Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western ... 30472599
NCI-H1975 IC50 = 1400.0 nM 5.85 Growth inhibition of human NCI-H1975 cells after 72 hrs by MTT assay 30472599

Literature References

PubMed DOI Target Context # Activities
30472599 10.1016/j.ejmech.2018.11.029 Epidermal growth factor receptor 9
30472599 10.1016/j.ejmech.2018.11.029 No relevant target 2
30472599 10.1016/j.ejmech.2018.11.029 ADMET 2
30472599 10.1016/j.ejmech.2018.11.029 A549 1
30472599 10.1016/j.ejmech.2018.11.029 Receptor tyrosine-protein kinase erbB-2 1
30472599 10.1016/j.ejmech.2018.11.029 Receptor tyrosine-protein kinase erbB-4 1
30472599 10.1016/j.ejmech.2018.11.029 Cytoplasmic tyrosine-protein kinase BMX 1
30472599 10.1016/j.ejmech.2018.11.029 Tyrosine-protein kinase BTK 1
30472599 10.1016/j.ejmech.2018.11.029 Tyrosine-protein kinase JAK3 1
30472599 10.1016/j.ejmech.2018.11.029 Tyrosine-protein kinase Blk 1
30472599 10.1016/j.ejmech.2018.11.029 NCI-H1975 1

Data from ChEMBL 36 via Core Engine