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Compound Detail

CHEMBL4099713

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C=CC(=O)N1CCC[C@@H](n2nc(-c3ccccc3)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4099713
Phase Preclinical
Structure Type MOL
InChI Key FQHKBIFWCMDDDS-CQSZACIVSA-N
6
Targets
8
Activities
2
Assay Types
3
PK Parameters
10
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
2.43
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.73
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 C19H20N6O
MW 348.41
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.87

Activity Summary

EC50 4 meas. best 7.16
IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.0 7.1567 10.0 3
HCC827
CHEMBL4296422
 EC50 7.16 7.16 70.0 1
Unchecked
CHEMBL612545
 IC50 6.38 6.38 413.0 1
NCI-H1975
CHEMBL614348
 EC50 5.43 5.43 3670.0 1
A-431
CHEMBL614069
 EC50 4.9 4.9 12700.0 1
A549
CHEMBL392
 EC50 4.66 4.66 21700.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 924.0 mL.min-1.g-1 Mus musculus
CL 122.0 mL.min-1.g-1 Homo sapiens
Fu 0.33 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
HCC827 EC50 = 70.0 nM 7.16 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
Epidermal growth factor receptor IC50 = 140.0 nM 6.85 Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
Epidermal growth factor receptor IC50 = 240.0 nM 6.62 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
Unchecked IC50 = 413.0 nM 6.38 Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... 31083997
NCI-H1975 EC50 = 3670.0 nM 5.43 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
A-431 EC50 = 12700.0 nM 4.9 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575
A549 EC50 = 21700.0 nM 4.66 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
28853575 10.1021/acs.jmedchem.7b00515 Plasma 3
31083997 10.1021/acs.jmedchem.9b00472 Unchecked 3
28853575 10.1021/acs.jmedchem.7b00515 Unchecked 2
28853575 10.1021/acs.jmedchem.7b00515 No relevant target 2
28853575 10.1021/acs.jmedchem.7b00515 Liver 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