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Compound Detail

CHEMBL4752642

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C=CC(=O)NCCNc1c(NCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4752642
Phase Preclinical
Structure Type MOL
InChI Key UTSSJQUIRGMHJS-UHFFFAOYSA-N
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

575.0
MW (Da)
2.90
ALogP
10
HBA
6
HBD
166.2
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 C28H27ClN8O4
MW 575.03
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.19

Activity Summary

IC50 5 meas. best 9.22
Ki 1 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 Ki 9.64 9.64 0.2 1
Focal adhesion kinase 1
CHEMBL2695
 IC50 9.22 9.22 0.6 2
U-251
CHEMBL615022
 IC50 6.66 6.66 220.0 1
A 172
CHEMBL614512
 IC50 6.19 6.19 650.0 1
U-87 MG
CHEMBL614247
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 Ki = 0.23 nM 9.64 Covalent inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 r... 33119295
Focal adhesion kinase 1 IC50 = 0.6 nM 9.22 Inhibition of recombinant human N-terminal His-tagged FAK (393 to 698 residues) ... 33119295
Focal adhesion kinase 1 IC50 = 0.6 nM 9.22 Inhibition of FAK (unknown origin) 33058670
U-251 IC50 = 220.0 nM 6.66 Cytotoxicity against human U251 cells assessed as reduction in cell viability in... 33119295
A 172 IC50 = 650.0 nM 6.19 Cytotoxicity against human A172 cells assessed as reduction in cell viability in... 33119295
U-87 MG IC50 = 2200.0 nM 5.66 Cytotoxicity against human U-87 MG cells assessed as reduction in cell viability... 33119295

Literature References

PubMed DOI Target Context # Activities
33119295 10.1021/acs.jmedchem.0c01059 U-87 MG 13
33119295 10.1021/acs.jmedchem.0c01059 Focal adhesion kinase 1 11
33119295 10.1021/acs.jmedchem.0c01059 ADMET 2
33119295 10.1021/acs.jmedchem.0c01059 Serine/threonine-protein kinase AKT 2
33119295 10.1021/acs.jmedchem.0c01059 Unchecked 2
33119295 10.1021/acs.jmedchem.0c01059 Protein-tyrosine kinase 2-beta 1
33119295 10.1021/acs.jmedchem.0c01059 Proto-oncogene tyrosine-protein kinase Src 1
33119295 10.1021/acs.jmedchem.0c01059 Fibroblast growth factor receptor 1 1
33119295 10.1021/acs.jmedchem.0c01059 Mast/stem cell growth factor receptor Kit 1
33119295 10.1021/acs.jmedchem.0c01059 Epidermal growth factor receptor 1
33119295 10.1021/acs.jmedchem.0c01059 Insulin-like growth factor 1 receptor 1
33119295 10.1021/acs.jmedchem.0c01059 Platelet-derived growth factor receptor alpha 1
33119295 10.1021/acs.jmedchem.0c01059 Insulin receptor 1
33119295 10.1021/acs.jmedchem.0c01059 A 172 1
33119295 10.1021/acs.jmedchem.0c01059 U-251 1
33058670 10.1021/acs.jmedchem.0c01248 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine