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Compound Detail

CHEMBL4650281

CLN-081
🧪 Phase III
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🧪 Phase III
C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650281
Name CLN-081
Phase Phase III
Structure Type MOL
InChI Key MKCYPWYURWOKST-INIZCTEOSA-N

Known Names

Cln 081 Cln-081 CLN081 TAS-6417 TAS6417 TPC-064 TPC064 Zipalertinib
4
Targets
18
Activities
1
Assay Types
0
PK Parameters
8
Publications
8
Known Names
1
Indications
1
Mechanisms

Molecular Properties

396.4
MW (Da)
3.32
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C23H20N6O
MW 396.45
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.28

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Epidermal growth factor receptor erbB1 inhibitor INHIBITOR Epidermal growth factor receptor ✓ ✓

Indications

Carcinoma, Non-Small-Cell Lung

Activity Summary

IC50 18 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.96 7.7057 1.1 7
Unchecked
CHEMBL612545
 IC50 8.3 8.3 5.0 4
BaF3
CHEMBL614524
 IC50 8.3 7.59 5.0 3
NIH3T3
CHEMBL614822
 IC50 7.63 7.0875 23.4 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of wild type EGFR (unknown origin) 36324498
Unchecked IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse Ba/F3 EGFR-A763_Y764insFQEA cells incub... 37669428
Unchecked IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse Ba/F3 EGFR-V769_D770insASV cells incuba... 37669428
Unchecked IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse Ba/F3 EGFR-D770-N771ins_SVD cells incub... 37669428
Unchecked IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse Ba/F3 EGFR-H773-V774ins_NPH cells incub... 37669428
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse Ba/F3 cells harboring EGFR-D770-N771ins... 37669428
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse Ba/F3 cells harboring EGFR-H773-V774ins... 37669428
Epidermal growth factor receptor IC50 = 7.4 nM 8.13 Inhibition of EGFR-D770-N771insNPG mutant (unknown origin) phosphorylation 37669428
Epidermal growth factor receptor IC50 = 8.0 nM 8.1 Inhibition of wildtype EGFR (unknown origin) phosphorylation 37669428
Epidermal growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation trans... 38770784
NIH3T3 IC50 = 23.4 nM 7.63 Antiproliferative activity against mouse NIH/3T3 cells harboring EGFR-D770-N771i... 37669428
Epidermal growth factor receptor IC50 = 57.0 nM 7.24 Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation trans... 38770784
NIH3T3 IC50 = 66.7 nM 7.18 Antiproliferative activity against mouse NIH/3T3 cells harboring EGFR-H773-V774i... 37669428
NIH3T3 IC50 = 78.2 nM 7.11 Antiproliferative activity against mouse NIH/3T3 cells harboring EGFR-V769_D770i... 37669428
Epidermal growth factor receptor IC50 = 77.0 nM 7.11 Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in huma... 38770784
Epidermal growth factor receptor IC50 = 190.0 nM 6.72 Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in huma... 38770784
NIH3T3 IC50 = 368.0 nM 6.43 Antiproliferative activity against mouse NIH/3T3 cells harboring wild type EGFR ... 37669428
BaF3 IC50 = 676.0 nM 6.17 Antiproliferative activity against mouse BaF3 cells harboring wild type EGFR inc... 37669428

Literature References

PubMed DOI Target Context # Activities
38770784 10.1021/acs.jmedchem.4c00227 Epidermal growth factor receptor 12
38770784 10.1021/acs.jmedchem.4c00227 Unchecked 6
37669428 10.1021/acs.jmedchem.3c00875 Unchecked 5
37669428 10.1021/acs.jmedchem.3c00875 NIH3T3 5
37669428 10.1021/acs.jmedchem.3c00875 BaF3 3
37669428 10.1021/acs.jmedchem.3c00875 Epidermal growth factor receptor 2
36324498 10.1039/d2md00139j Epidermal growth factor receptor 1
38770784 10.1021/acs.jmedchem.4c00227 ADMET 1

Data from ChEMBL 36 via Core Engine