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Compound Detail

CHEMBL3991931

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C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3991931
Phase Preclinical
Structure Type MOL
InChI Key KSUDUUBCXJUFRL-SFHVURJKSA-N
12
Targets
12
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
3.31
ALogP
8
HBA
1
HBD
108.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O3
MW 456.51
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.64

Activity Summary

Kd 12 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 Kd 8.4 8.4 4.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Kd 8.4 8.4 4.0 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 Kd 8.3 8.3 5.0 1
Tyrosine-protein kinase Yes
CHEMBL2073
 Kd 8.3 8.3 5.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 Kd 8.3 8.3 5.0 1
Tyrosine-protein kinase HCK
CHEMBL3234
 Kd 8.22 8.22 6.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 Kd 8.22 8.22 6.0 1
Tyrosine-protein kinase Tec
CHEMBL4246
 Kd 8.22 8.22 6.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 Kd 8.15 8.15 7.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 8.15 8.15 7.0 1
Epidermal growth factor receptor
CHEMBL203
 Kd 7.72 7.72 19.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 Kd 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK Kd = 4.0 nM 8.4 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Proto-oncogene tyrosine-protein kinase Src Kd = 4.0 nM 8.4 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Fyn Kd = 5.0 nM 8.3 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Lck Kd = 5.0 nM 8.3 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Yes Kd = 5.0 nM 8.3 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase HCK Kd = 6.0 nM 8.22 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Lyn Kd = 6.0 nM 8.22 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase Tec Kd = 6.0 nM 8.22 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase CSK Kd = 7.0 nM 8.15 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Receptor-interacting serine/threonine-protein kinase 2 Kd = 7.0 nM 8.15 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Epidermal growth factor receptor Kd = 19.0 nM 7.72 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Protein-tyrosine kinase 6 Kd = 25.0 nM 7.6 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 4
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Mitogen-activated protein kinase kinase kinase 20 1
29191878 10.1126/science.aan4368 RAC-alpha serine/threonine-protein kinase 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 Adenosine kinase 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 3 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 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 11 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