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Compound Detail

CHEMBL597402

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O=C(COc1c(F)c(F)c(F)c(F)c1F)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597402
Phase Preclinical
Structure Type MOL
InChI Key MIODRZONQPVCRF-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

539.3
MW (Da)
5.85
ALogP
5
HBA
2
HBD
76.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H12BrF5N4O2
MW 539.26
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.58

Activity Summary

IC50 7 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.63 7.28 23.6 6
NCI-H1975
CHEMBL614348
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 23.6 nM 7.63 Inhibition of human recombinant EGFR expressed in insect cells by time-resolved ... 20151670
Epidermal growth factor receptor IC50 = 23.6 nM 7.63 Inhibition of wild type human EGFR tyrosine kinase assessed as Ulight-CAGAGAIETD... 23988354
Epidermal growth factor receptor IC50 = 49.8 nM 7.3 Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated f... 23988354
Epidermal growth factor receptor IC50 = 78.0 nM 7.11 Inhibition of EGFR autophosphorylation in human A431 cells after 8 hrs by Wester... 20151670
Epidermal growth factor receptor IC50 = 84.0 nM 7.08 Inhibition of EGFR autophosphorylation in human A431 cells after 1 hr by Western... 20151670
Epidermal growth factor receptor IC50 = 118.0 nM 6.93 Inhibition of wild type EGFR autophosphorylation in human A549 cells incubated f... 23988354
NCI-H1975 IC50 = 11000.0 nM 4.96 Antiproliferative activity against human NCI-H1975 cells after 72 hrs by MTT ass... 20151670

Literature References

PubMed DOI Target Context # Activities
23988354 10.1016/j.bmcl.2013.08.008 Epidermal growth factor receptor 7
20151670 10.1021/jm901558p Epidermal growth factor receptor 5
23988354 10.1016/j.bmcl.2013.08.008 A549 3
20151670 10.1021/jm901558p NCI-H1975 1
23988354 10.1016/j.bmcl.2013.08.008 No relevant target 1

Data from ChEMBL 36 via Core Engine