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Compound Detail

CHEMBL5171149

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COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C/CN(C)CCCCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5171149
Phase Preclinical
Structure Type MOL
InChI Key UOILNJUDFXJYIX-NQQHQXCWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

1097.4
MW (Da)

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H80N12O6S
MW 1097.44

Activity Summary

IC50 2 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCC827
CHEMBL4296422
 IC50 7.17 7.17 67.0 1
NCI-H1975
CHEMBL614348
 IC50 6.19 6.19 640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCC827 IC50 = 67.0 nM 7.17 Antiproliferative activity against human HCC827 cells expressing EGFR deletion19... 35254067
NCI-H1975 IC50 = 640.0 nM 6.19 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