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Compound Detail

CHEMBL4095447

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C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc4ccccc34)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4095447
Phase Preclinical
Structure Type MOL
InChI Key WAJKANXMXJLTKT-MRXNPFEDSA-N
5
Targets
12
Activities
2
Assay Types
3
PK Parameters
13
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
3.58
ALogP
6
HBA
1
HBD
89.9
PSA (Ų)
0.53
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 C23H22N6O
MW 398.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 9 meas. best 9.0
EC50 3 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.0 7.7425 1.0 8
Unchecked
CHEMBL612545
 IC50 6.83 6.83 149.0 1
NCI-H1975
CHEMBL614348
 EC50 6.31 6.31 490.0 1
HCC827
CHEMBL4296422
 EC50 6.3 6.3 500.0 1
A-431
CHEMBL614069
 EC50 4.53 4.53 29400.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2773.0 mL.min-1.g-1 Mus musculus
CL 770.0 mL.min-1.g-1 Homo sapiens
Fu 0.15 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculo... 28853575
Epidermal growth factor receptor IC50 = 1.9 nM 8.72 Inhibition of N-terminal GST-fused human EGFR cytoplasmic domain T790M/C797S mut... 29136465
Epidermal growth factor receptor IC50 = 1.9 nM 8.72 Inhibition of EGFR T790M/C797S mutant (unknown origin) 36324498
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of recombinant human GST-tagged EGFR L858R/T790M double mutant expres... 28853575
Epidermal growth factor receptor IC50 = 58.0 nM 7.24 Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 29136465
Epidermal growth factor receptor IC50 = 58.0 nM 7.24 Inhibition of wild type EGFR (unknown origin) 36324498
Epidermal growth factor receptor IC50 = 60.0 nM 7.22 Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expre... 28853575
Unchecked IC50 = 149.0 nM 6.83 Inhibition of MKK7 beta1 S273D/T275D double mutant (unknown origin) using JNK1 K... 31083997
NCI-H1975 EC50 = 490.0 nM 6.31 Antiproliferative activity against human NCI-H1975 cells harboring EGFR-L858R/T7... 28853575
HCC827 EC50 = 500.0 nM 6.3 Antiproliferative activity against human HCC827 cells harboring EGFR-delE746_A75... 28853575
Epidermal growth factor receptor IC50 = 7900.0 nM 5.1 Inhibition of recombinant human EGFR L858R/T790M/C797S mutant using TK-substrate... 29136465
A-431 EC50 = 29400.0 nM 4.53 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28853575

Literature References

PubMed DOI Target Context # Activities
28853575 10.1021/acs.jmedchem.7b00515 Epidermal growth factor receptor 4
28853575 10.1021/acs.jmedchem.7b00515 Plasma 3
29136465 10.1021/acs.jmedchem.7b01310 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 No relevant target 2
28853575 10.1021/acs.jmedchem.7b00515 Liver 2
36324498 10.1039/d2md00139j Epidermal growth factor receptor 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
29136465 10.1021/acs.jmedchem.7b01310 NCI-H1975 1

Data from ChEMBL 36 via Core Engine