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Compound Detail

CHEMBL2138625

AV-412 FREE BASE
Phase I
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Phase I
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2138625
Name AV-412 FREE BASE
Phase Phase I
Structure Type MOL
InChI Key ZAJXXUDARPGGOC-UHFFFAOYSA-N
9
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

507.0
MW (Da)
4.67
ALogP
6
HBA
2
HBD
73.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C27H28ClFN6O
MW 507.01
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.36

Activity Summary

Kd 7 meas. best 8.0
IC50 6 meas. best 9.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.29 8.97 0.5 4
Epidermal growth factor receptor
CHEMBL203
 Kd 8.0 8.0 10.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.72 7.72 19.0 1
A-431
CHEMBL614069
 IC50 7.0 7.0 100.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Kd 6.46 6.46 345.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 Kd 6.38 6.38 422.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 Kd 5.2 5.2 6267.0 1
Mitogen-activated protein kinase kinase kinase 1
CHEMBL3956
 Kd 5.1 5.1 7960.0 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Kd 4.87 4.87 13417.0 1
Serine/threonine-protein kinase 10
CHEMBL3981
 Kd 4.54 4.54 28643.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.51 nM 9.29 Inhibition of human EGFR L858R mutant expressed in mouse Ba/F3 cells 28754471
Epidermal growth factor receptor IC50 = 0.79 nM 9.1 Inhibition of human EGFR T790M mutant expressed in mouse Ba/F3 cells 28754471
Epidermal growth factor receptor IC50 = 1.4 nM 8.85 Inhibition of GST-tagged human EGFR catalytic domain expressed in insect cells 28754471
Epidermal growth factor receptor IC50 = 2.3 nM 8.64 Inhibition of human EGFR T790M/L858R mutant expressed in mouse Ba/F3 cells 28754471
Epidermal growth factor receptor Kd = 10.0 nM 8.0 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Receptor tyrosine-protein kinase erbB-2 IC50 = 19.0 nM 7.72 Inhibition of GST-tagged human HER2 catalytic domain expressed in insect cells 28754471
A-431 IC50 = 100.0 nM 7.0 Antiproliferative activity against human A431 cells expressing wild type EGFR in... 28754471
Tyrosine-protein kinase BTK Kd = 345.0 nM 6.46 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Tec Kd = 422.0 nM 6.38 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Yes Kd = 6267.0 nM 5.2 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase kinase kinase 1 Kd = 7960.0 nM 5.1 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
STE20-like serine/threonine-protein kinase Kd = 13417.0 nM 4.87 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase 10 Kd = 28643.0 nM 4.54 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 4
28754471 10.1016/j.ejmech.2017.07.023 Epidermal growth factor receptor 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Adenylate kinase 2, mitochondrial 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Uncharacterized aarF domain-containing protein kinase 5 1
29191878 10.1126/science.aan4368 Atypical kinase COQ8A, mitochondrial 1
29191878 10.1126/science.aan4368 AarF domain-containing protein kinase 1 1
29191878 10.1126/science.aan4368 Activin receptor type-2B 1
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 1
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Long-chain-fatty-acid--CoA ligase 5 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 1 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine