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Compound Detail

CHEMBL599047

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O=C(Cn1sc2ccccc2c1=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599047
Phase Preclinical
Structure Type MOL
InChI Key QSKTXQACKBOBKD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

506.4
MW (Da)
5.15
ALogP
7
HBA
2
HBD
88.9
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16BrN5O2S
MW 506.39
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.72

Activity Summary

IC50 1 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.07 9.07 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.85 nM 9.07 Inhibition of human recombinant EGFR expressed in insect cells by time-resolved ... 20151670

Literature References

PubMed DOI Target Context # Activities
20151670 10.1021/jm901558p Epidermal growth factor receptor 5

Data from ChEMBL 36 via Core Engine