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Compound Detail

CHEMBL4447797

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COc1cc2nccc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4447797
Phase Preclinical
Structure Type MOL
InChI Key ZVEOYXBOCQWWQG-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
6.37
ALogP
5
HBA
1
HBD
52.6
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20ClFN2O3
MW 438.89
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 6.0
Kd 1 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Kd 7.5 7.5 32.0 1
Unchecked
CHEMBL612545
 IC50 6.0 5.44 1000.0 9
Epidermal growth factor receptor
CHEMBL203
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Kd = 32.0 nM 7.5 Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues)... 30973735
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human CH22 cells measured after 72 hrs by ala... 30973735
Unchecked IC50 = 1500.0 nM 5.82 Antiproliferative activity against human UMCHOR1 cells measured after 72 hrs by ... 30973735
Epidermal growth factor receptor IC50 = 1700.0 nM 5.77 Inhibition of EGFR in human A431 cells assessed as reduction in EGF-stimulated E... 30973735
Unchecked IC50 = 2600.0 nM 5.58 Antiproliferative activity against human UCH1 cells measured after 72 hrs by ala... 30973735
Unchecked IC50 = 2700.0 nM 5.57 Antiproliferative activity against human UCH7 cells measured after 72 hrs by ala... 30973735
Unchecked IC50 = 2900.0 nM 5.54 Antiproliferative activity against human UCH2 cells measured after 72 hrs by ala... 30973735
Unchecked IC50 = 5500.0 nM 5.26 Antiproliferative activity against human UCH12 cells measured after 72 hrs by al... 30973735
Unchecked IC50 = 7000.0 nM 5.16 Antiproliferative activity against human UCH14 cells measured after 72 hrs by al... 30973735
Unchecked IC50 = 8600.0 nM 5.07 Cytotoxicity against human WS1 cells measured after 72 hrs by alamar blue assay 30973735
Unchecked IC50 = 11000.0 nM 4.96 Cytotoxicity in human WS1 cells assessed as reduction in cell viability incubate... 31378571

Literature References

PubMed DOI Target Context # Activities
30973735 10.1021/acs.jmedchem.9b00350 Unchecked 8
31378571 10.1016/j.bmcl.2019.07.012 Mycobacterium tuberculosis 5
30973735 10.1021/acs.jmedchem.9b00350 Epidermal growth factor receptor 3
30973735 10.1021/acs.jmedchem.9b00350 Cyclin-G-associated kinase 2
31378571 10.1016/j.bmcl.2019.07.012 Unchecked 1
30973735 10.1021/acs.jmedchem.9b00350 Aurora kinase B 1
30973735 10.1021/acs.jmedchem.9b00350 Dual specificity mitogen-activated protein kinase kinase 5 1
30973735 10.1021/acs.jmedchem.9b00350 Nucleoside diphosphate kinase B 1

Data from ChEMBL 36 via Core Engine