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Compound Detail

CHEMBL4744985

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

Basic Information

ChEMBL ID CHEMBL4744985
Phase Preclinical
Structure Type MOL
InChI Key SFSNVFCNLQLQLX-UHFFFAOYSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

555.0
MW (Da)
4.14
ALogP
10
HBA
4
HBD
156.2
PSA (Ų)
0.09
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24ClFN8O4
MW 554.97
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.72

Activity Summary

IC50 9 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.46 9.0867 0.3 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.14 8.14 7.3 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.92 6.92 120.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.54 6.54 292.0 1
NCI-H1975
CHEMBL614348
 IC50 5.6 5.6 2500.0 1
A-431
CHEMBL614069
 IC50 4.82 4.82 14980.0 1
SK-BR-3
CHEMBL613834
 IC50 4.7 4.7 19970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.35 nM 9.46 Inhibition of EGFR (unknown origin) by mobility shift assay 33493830
Epidermal growth factor receptor IC50 = 0.88 nM 9.06 Inhibition of EGFR L858R (unknown origin) by mobility shift assay 33493830
Epidermal growth factor receptor IC50 = 1.8 nM 8.74 Inhibition of EGFR L858R/T790M (unknown origin) by mobility shift assay 33493830
Receptor tyrosine-protein kinase erbB-2 IC50 = 7.3 nM 8.14 Inhibition of HER2 (unknown origin) by mobility shift assay 33493830
Histone deacetylase 2 IC50 = 120.0 nM 6.92 Inhibition of HDAC6 (unknown origin) 33493830
Histone deacetylase 1 IC50 = 292.0 nM 6.54 Inhibition of HDAC1 (unknown origin) 33493830
NCI-H1975 IC50 = 2500.0 nM 5.6 Antiproliferative activity against human NCI-H1975 cells incubated for 72 hrs by... 33493830
A-431 IC50 = 14980.0 nM 4.82 Antiproliferative activity against human A431 cells incubated for 72 hrs by MTT ... 33493830
SK-BR-3 IC50 = 19970.0 nM 4.7 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