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Compound Detail

CHEMBL4091966

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

Basic Information

ChEMBL ID CHEMBL4091966
Phase Preclinical
Structure Type MOL
InChI Key CTFXOUXSBGMYTJ-MRVPVSSYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

398.2
MW (Da)
1.36
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.61
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 C13H15IN6O
MW 398.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.90

Activity Summary

EC50 4 meas. best 6.23
IC50 4 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.7 7.3167 20.0 3
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1
HCC827
CHEMBL4296422
 EC50 6.23 6.23 589.0 1
NCI-H1975
CHEMBL614348
 EC50 5.41 5.41 3890.0 1
A-431
CHEMBL614069
 EC50 4.74 4.74 18200.0 1
A549
CHEMBL392
 EC50 4.63 4.63 23400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
Epidermal growth factor receptor IC50 = 20.0 nM 7.7 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
Unchecked IC50 = 35.0 nM 7.46 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 wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
HCC827 EC50 = 589.0 nM 6.23 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
NCI-H1975 EC50 = 3890.0 nM 5.41 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
A-431 EC50 = 18200.0 nM 4.74 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575
A549 EC50 = 23400.0 nM 4.63 Antiproliferative activity against human A549 cells harboring KRAS-G12S mutant i... 28853575

Literature References

PubMed DOI Target Context # Activities
31083997 10.1021/acs.jmedchem.9b00472 Unchecked 6
28853575 10.1021/acs.jmedchem.7b00515 Epidermal growth factor receptor 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