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Compound Detail

CHEMBL4082783

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C=CC(=O)N1CCC[C@@H](n2nc(C#CC3CCCC3)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082783
Phase Preclinical
Structure Type MOL
InChI Key VPZUDGJDZWMPDC-OAHLLOKOSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

364.4
MW (Da)
2.30
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O
MW 364.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.63

Activity Summary

EC50 4 meas. best 5.94
IC50 4 meas. best 7.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.22 6.3967 60.0 3
HCC827
CHEMBL4296422
 EC50 5.94 5.94 1150.0 1
Unchecked
CHEMBL612545
 IC50 5.8 5.8 1572.0 1
NCI-H1975
CHEMBL614348
 EC50 5.08 5.08 8270.0 1
A-431
CHEMBL614069
 EC50 4.96 4.96 10900.0 1
A549
CHEMBL392
 EC50 4.57 4.57 27100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
Epidermal growth factor receptor IC50 = 750.0 nM 6.12 Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
HCC827 EC50 = 1150.0 nM 5.94 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
Epidermal growth factor receptor IC50 = 1400.0 nM 5.85 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
Unchecked IC50 = 1572.0 nM 5.8 Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... 31083997
NCI-H1975 EC50 = 8270.0 nM 5.08 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
A-431 EC50 = 10900.0 nM 4.96 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575
A549 EC50 = 27100.0 nM 4.57 Antiproliferative activity against human A549 cells harboring KRAS-G12S mutant i... 28853575

Literature References

PubMed DOI Target Context # Activities
28853575 10.1021/acs.jmedchem.7b00515 Epidermal growth factor receptor 3
31083997 10.1021/acs.jmedchem.9b00472 Unchecked 3
28853575 10.1021/acs.jmedchem.7b00515 Unchecked 2
28853575 10.1021/acs.jmedchem.7b00515 A-431 1
28853575 10.1021/acs.jmedchem.7b00515 HCC827 1
28853575 10.1021/acs.jmedchem.7b00515 NCI-H1975 1
28853575 10.1021/acs.jmedchem.7b00515 A549 1

Data from ChEMBL 36 via Core Engine