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Compound Detail

CHEMBL4758842

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C=CC(=O)Nc1cc2c(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)ncnc2cc1OCc1cn(CCC(=O)NO)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758842
Phase Preclinical
Structure Type MOL
InChI Key WUOFCZPJKYPFBV-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

633.0
MW (Da)
4.94
ALogP
11
HBA
4
HBD
165.4
PSA (Ų)
0.08
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 C30H26ClFN8O5
MW 633.04
Aromatic Rings 5
Heavy Atoms 45
NP-Likeness -1.68

Activity Summary

IC50 8 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.96 8.4733 1.1 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.43 8.43 3.7 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.48 6.48 332.0 1
A-431
CHEMBL614069
 IC50 4.79 4.79 16290.0 1
NCI-H1975
CHEMBL614348
 IC50 4.68 4.68 21010.0 1
SK-BR-3
CHEMBL613834
 IC50 4.61 4.61 24770.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of EGFR (unknown origin) by mobility shift assay 33493830
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of EGFR L858R (unknown origin) by mobility shift assay 33493830
Receptor tyrosine-protein kinase erbB-2 IC50 = 3.7 nM 8.43 Inhibition of HER2 (unknown origin) by mobility shift assay 33493830
Epidermal growth factor receptor IC50 = 16.0 nM 7.8 Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay 33493830
Histone deacetylase 2 IC50 = 332.0 nM 6.48 Inhibition of HDAC6 (unknown origin) 33493830
A-431 IC50 = 16290.0 nM 4.79 Antiproliferative activity against human A431 cells incubated for 72 hrs by MTT ... 33493830
NCI-H1975 IC50 = 21010.0 nM 4.68 Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by... 33493830
SK-BR-3 IC50 = 24770.0 nM 4.61 Antiproliferation activity against human SK-BR-3 cells incubated for 72 hrs by M... 33493830

Literature References

PubMed DOI Target Context # Activities
33493830 10.1016/j.ejmech.2021.113173 Epidermal growth factor receptor 3
33493830 10.1016/j.ejmech.2021.113173 NCI-H1975 1
33493830 10.1016/j.ejmech.2021.113173 A-431 1
33493830 10.1016/j.ejmech.2021.113173 SK-BR-3 1
33493830 10.1016/j.ejmech.2021.113173 NCI-H838 1
33493830 10.1016/j.ejmech.2021.113173 Histone deacetylase 2 1
33493830 10.1016/j.ejmech.2021.113173 A549 1
33493830 10.1016/j.ejmech.2021.113173 Receptor tyrosine-protein kinase erbB-2 1
33493830 10.1016/j.ejmech.2021.113173 Histone deacetylase 1 1
33493830 10.1016/j.ejmech.2021.113173 L02 1
33493830 10.1016/j.ejmech.2021.113173 FHC 1

Data from ChEMBL 36 via Core Engine