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Compound Detail

CHEMBL4650319

MOBOCERTINIB
💊 Approved Drug
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💊 Approved Drug
C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650319
Name MOBOCERTINIB
Phase Approved
Structure Type MOL
InChI Key AZSRSNUQCUDCGG-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

AP-32788 AP32788 Mobocertinib Tak-788
5
Targets
42
Activities
2
Assay Types
4
PK Parameters
20
Publications
4
Known Names
5
Indications
1
Mechanisms

Molecular Properties

585.7
MW (Da)
5.08
ALogP
10
HBA
2
HBD
113.8
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2021
Availability Discontinued
Chirality Achiral

Routes of Administration

Oral

Flags

Black Box Warning
USAN Stem -tinib
USAN Year 2020

Extended Properties

Molecular Formula C32H39N7O4
MW 585.71
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.05

Mechanism of Action

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

Indications

Neoplasms Carcinoma, Non-Small-Cell Lung Kidney Diseases Liver Diseases Lung Neoplasms

ATC Classification

L01EB10
mobocertinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 39 meas. best 11.0
EC50 3 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 11.0 8.1536 0.0 11
BaF3
CHEMBL614524
 EC50 8.96 7.265 1.1 2
BaF3
CHEMBL614524
 IC50 8.72 7.2213 1.9 15
Unchecked
CHEMBL612545
 IC50 8.57 7.9525 2.7 12
Epidermal growth factor receptor
CHEMBL2363049
 IC50 8.48 8.48 3.3 1
A-431
CHEMBL614069
 EC50 5.78 5.78 1676.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 341.0 ng.hr.mL-1 Mus musculus
AUC 1783.0 ng.hr.mL-1 Rattus norvegicus
Cmax 140.0 nM Mus musculus
Cmax 244.15 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.01 nM 11.0 Inhibition of EGFR L858R mutant (unknown origin) using TK-substrate preincubated... 37197473
Epidermal growth factor receptor IC50 = 0.025 nM 10.6 Inhibition of wild type EGFR (unknown origin) using TK-substrate preincubated wi... 37197473
Epidermal growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of recombinant wildtype human N-terminal GST-tagged EGFR cytoplasmic ... 38770784
BaF3 EC50 = 1.1 nM 8.96 Cytotoxicity against mouse BaF3 cells expressing EGFR L858R mutant assessed as r... 37197473
BaF3 IC50 = 1.9 nM 8.72 Antiproliferative activity against mouse BaF3 cells expressing L858R assessed as... 36384036
Unchecked IC50 = 2.7 nM 8.57 Inhibition of mouse EGFR common activating deletion mutant stably expressed in m... 36423823
Epidermal growth factor receptor IC50 = 3.3 nM 8.48 Inhibition of mouse EGFR L858R mutant stably expressed in mouse BaF3 cells asses... 36423823
Unchecked IC50 = 4.0 nM 8.4 Inhibition of mouse EGFR D770_N771insNPG mutant stably expressed in mouse BaF3 c... 36423823
BaF3 IC50 = 4.3 nM 8.37 Antiproliferative activity against mouse BaF3 cells harboring EGFR-D770-N771insN... 37669428
BaF3 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse BaF3 cells expressing Del19 assessed as... 36384036
Unchecked IC50 = 6.3 nM 8.2 Inhibition of mouse EGFR del-T790M mutant stably expressed in mouse BaF3 cells a... 36423823
BaF3 IC50 = 8.3 nM 8.08 Antiproliferative activity against mouse BaF3 cells expressing EGFR WT assessed ... 36384036
BaF3 IC50 = 8.9 nM 8.05 Antiproliferative activity against mouse BaF3 cells expressing De119/T790M asses... 36384036
BaF3 IC50 = 9.0 nM 8.05 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion NP... 36384036
BaF3 IC50 = 10.1 nM 8.0 Antiproliferative activity against mouse BaF3 cells expressing Ex20 insertion GV... 36384036
Unchecked IC50 = 11.0 nM 7.96 Inhibition of mouse EGFR A767_V769dup V769_D770insASV (ASV) mutant stably expres... 36423823
Unchecked IC50 = 10.9 nM 7.96 Antiproliferative activity against mouse Ba/F3 EGFR-V769_D770insASV cells incuba... 37669428
Unchecked IC50 = 11.0 nM 7.96 Inhibition of mouse EGFR V769_D770insASV mutant stably expressed in mouse BaF3 c... 36423823
Unchecked IC50 = 11.8 nM 7.93 Antiproliferative activity against mouse Ba/F3 EGFR-A763_Y764insFQEA cells incub... 37669428
Unchecked IC50 = 18.1 nM 7.74 Antiproliferative activity against mouse Ba/F3 EGFR-H773-V774ins_NPH cells incub... 37669428

Literature References

PubMed DOI Target Context # Activities
36384036 10.1021/acs.jmedchem.2c01041 BaF3 12
38770784 10.1021/acs.jmedchem.4c00227 Epidermal growth factor receptor 12
37669428 10.1021/acs.jmedchem.3c00875 Unchecked 9
36423823 10.1016/j.bmcl.2022.129084 Unchecked 8
36423823 10.1016/j.bmcl.2022.129084 ADMET 6
36423823 10.1016/j.bmcl.2022.129084 BaF3 6
37197473 10.1021/acsmedchemlett.2c00514 Epidermal growth factor receptor 5
36423823 10.1016/j.bmcl.2022.129084 Epidermal growth factor receptor 4
38770784 10.1021/acs.jmedchem.4c00227 Unchecked 4
37406381 10.1016/j.ejmech.2023.115590 BaF3 4
37669428 10.1021/acs.jmedchem.3c00875 BaF3 2
37197473 10.1021/acsmedchemlett.2c00514 BaF3 2
36423823 10.1016/j.bmcl.2022.129084 Tyrosine-protein kinase BTK 2
37406381 10.1016/j.ejmech.2023.115590 Epidermal growth factor receptor 1
36423823 10.1016/j.bmcl.2022.129084 Tyrosine-protein kinase ITK/TSK 1
36423823 10.1016/j.bmcl.2022.129084 Cytoplasmic tyrosine-protein kinase BMX 1
36423823 10.1016/j.bmcl.2022.129084 Tyrosine-protein kinase TXK 1
36423823 10.1016/j.bmcl.2022.129084 Tyrosine-protein kinase JAK3 1
36423823 10.1016/j.bmcl.2022.129084 Tyrosine-protein kinase Blk 1
36423823 10.1016/j.bmcl.2022.129084 Receptor tyrosine-protein kinase erbB-4 1

Data from ChEMBL 36 via Core Engine