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Compound Detail

CHEMBL5208749

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C=CC(=O)N1CCC[C@H](n2c(Nc3ccccc3)nc3cnc(Nc4ccc(N5CCN(CCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)NCc6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)cc4)nc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5208749
Phase Preclinical
Structure Type MOL
InChI Key CSQRGDCIFDELOJ-XBQJXWJCSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1064.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C58H73N13O5S
MW 1064.37

Activity Summary

IC50 2 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 8.78 8.78 1.7 1
NCI-H1975
CHEMBL614348
 IC50 7.4 7.4 40.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 1.67 nM 8.78 Antiproliferative activity against human HCC827 cells expressing EGFR deletion19... 35254067
NCI-H1975 IC50 = 40.0 nM 7.4 Antiproliferative activity against human NCI-H1975 cells expressing EGFR L858R/T... 35254067

Literature References

PubMed DOI Target Context # Activities
35254067 10.1021/acs.jmedchem.1c01827 von Hippel-Lindau disease tumor suppressor/EGFR 4
35254067 10.1021/acs.jmedchem.1c01827 NCI-H1975 1
35254067 10.1021/acs.jmedchem.1c01827 HCC827 1
35254067 10.1021/acs.jmedchem.1c01827 A-431 1

Data from ChEMBL 36 via Core Engine