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Compound Detail

CHEMBL4062509

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C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)cc3)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062509
Phase Preclinical
Structure Type MOL
InChI Key YAIAASVNLOEORF-CQSZACIVSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
2.56
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H19FN6O
MW 366.40
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.11

Activity Summary

EC50 4 meas. best 7.1
IC50 4 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.52 6.9867 30.0 3
HCC827
CHEMBL4296422
 EC50 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 IC50 6.81 6.81 154.0 1
NCI-H1975
CHEMBL614348
 EC50 5.74 5.74 1840.0 1
A-431
CHEMBL614069
 EC50 4.77 4.77 17000.0 1
A549
CHEMBL392
 EC50 4.56 4.56 27600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 30.0 nM 7.52 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
HCC827 EC50 = 80.0 nM 7.1 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
Epidermal growth factor receptor IC50 = 130.0 nM 6.89 Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
Unchecked IC50 = 154.0 nM 6.81 Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... 31083997
Epidermal growth factor receptor IC50 = 280.0 nM 6.55 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
NCI-H1975 EC50 = 1840.0 nM 5.74 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
A-431 EC50 = 17000.0 nM 4.77 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575
A549 EC50 = 27600.0 nM 4.56 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