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Compound Detail

CHEMBL4757173

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CCC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4757173
Phase Preclinical
Structure Type MOL
InChI Key CTEADNNPWMCNAC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

578.7
MW (Da)
5.29
ALogP
10
HBA
2
HBD
100.4
PSA (Ų)
0.22
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35FN8O2S
MW 578.72
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.96

Activity Summary

IC50 2 meas. best 4.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-87 MG
CHEMBL614247
 IC50 4.28 4.28 53100.0 1
A-431
CHEMBL614069
 IC50 4.13 4.13 73900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-87 MG IC50 = 53100.0 nM 4.28 Antiproliferative activity against human U-87MG cells harboring wild type EGFR a... 31869655
A-431 IC50 = 73900.0 nM 4.13 Antiproliferative activity against human A-431 cells harboring wild type EGFR as... 31869655

Literature References

PubMed DOI Target Context # Activities
31869655 10.1016/j.ejmech.2019.111966 Epidermal growth factor receptor 2
31869655 10.1016/j.ejmech.2019.111966 A-431 1
31869655 10.1016/j.ejmech.2019.111966 NCI-H1975 1
31869655 10.1016/j.ejmech.2019.111966 U-87 MG 1
31869655 10.1016/j.ejmech.2019.111966 Unchecked 1

Data from ChEMBL 36 via Core Engine