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Compound Detail

CHEMBL4435699

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C=CC(=O)Oc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4435699
Phase Preclinical
Structure Type MOL
InChI Key FRCIXKRNJOZCOB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
1
PK Parameters
9
Publications
0
Known Names

Molecular Properties

387.8
MW (Da)
4.66
ALogP
6
HBA
1
HBD
73.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H15ClFN3O3
MW 387.80
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.24

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.82 7.82 15.0 1
NCI-H1975
CHEMBL614348
 IC50 6.16 6.16 700.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.25 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 15.0 nM 7.82 Inhibition of wild type EGFR autophosphorylation in human A549 cells by Western ... 30472599
NCI-H1975 IC50 = 700.0 nM 6.16 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 5
30472599 10.1016/j.ejmech.2018.11.029 No relevant target 2
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