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Compound Detail

CHEMBL2180203

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

Basic Information

ChEMBL ID CHEMBL2180203
Phase Preclinical
Structure Type MOL
InChI Key VLDHVXBVOGCJAR-CQSZACIVSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
3.44
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.66
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 C20H19F3N6O
MW 416.41
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.05

Activity Summary

IC50 5 meas. best 7.22
EC50 3 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.22 7.0033 60.0 3
HCC827
CHEMBL4296422
 EC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 6.18 6.18 666.0 1
NCI-H1975
CHEMBL614348
 EC50 5.86 5.86 1380.0 1
A-431
CHEMBL614069
 EC50 5.05 5.05 8870.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 4.28 4.28 52458.0 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 wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
Epidermal growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
HCC827 EC50 = 160.0 nM 6.8 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
Epidermal growth factor receptor IC50 = 270.0 nM 6.57 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
Unchecked IC50 = 666.0 nM 6.18 Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... 31083997
NCI-H1975 EC50 = 1380.0 nM 5.86 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
A-431 EC50 = 8870.0 nM 5.05 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575
Tyrosine-protein kinase ITK/TSK IC50 = 52458.0 nM 4.28 Covalent inhibition of ITK in presence of 1 mM ATP 23098091

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
23098091 10.1021/jm301190s Tyrosine-protein kinase ITK/TSK 1
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