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Compound Detail

CHEMBL4794670

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

Basic Information

ChEMBL ID CHEMBL4794670
Phase Preclinical
Structure Type MOL
InChI Key RXCJZPBISMXQDN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

647.1
MW (Da)
5.33
ALogP
11
HBA
4
HBD
165.4
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H28ClFN8O5
MW 647.07
Aromatic Rings 5
Heavy Atoms 46
NP-Likeness -1.62

Activity Summary

IC50 8 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.74 8.3667 1.8 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.43 8.43 3.7 1
Histone deacetylase 2
CHEMBL1937
 IC50 7.02 7.02 96.0 1
NCI-H1975
CHEMBL614348
 IC50 4.92 4.92 12010.0 1
A-431
CHEMBL614069
 IC50 4.7 4.7 19910.0 1
SK-BR-3
CHEMBL613834
 IC50 4.69 4.69 20240.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.8 nM 8.74 Inhibition of EGFR (unknown origin) by mobility shift assay 33493830
Epidermal growth factor receptor IC50 = 2.9 nM 8.54 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 = 15.0 nM 7.82 Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay 33493830
Histone deacetylase 2 IC50 = 96.0 nM 7.02 Inhibition of HDAC6 (unknown origin) 33493830
NCI-H1975 IC50 = 12010.0 nM 4.92 Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by... 33493830
A-431 IC50 = 19910.0 nM 4.7 Antiproliferative activity against human A431 cells incubated for 72 hrs by MTT ... 33493830
SK-BR-3 IC50 = 20240.0 nM 4.69 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