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Compound Detail

CHEMBL3991934

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COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3991934
Phase Preclinical
Structure Type MOL
InChI Key GZPJCJKUZPUFAL-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

591.5
MW (Da)
4.90
ALogP
8
HBA
3
HBD
119.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26F5N7O3
MW 591.54
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.65

Activity Summary

Kd 15 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fibroblast growth factor receptor 1
CHEMBL3650
 Kd 7.4 7.4 40.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Kd 7.03 7.03 93.0 1
Epithelial discoidin domain-containing receptor 1
CHEMBL5319
 Kd 6.5 6.5 314.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.33 6.33 465.0 1
Non-receptor tyrosine-protein kinase TNK1
CHEMBL5334
 Kd 5.9 5.9 1265.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Kd 5.82 5.82 1510.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Kd 5.73 5.73 1864.0 1
Ribosomal protein S6 kinase alpha-6
CHEMBL4924
 Kd 5.57 5.57 2688.0 1
Mitogen-activated protein kinase kinase kinase 11
CHEMBL2708
 Kd 5.52 5.52 3023.0 1
Discoidin domain-containing receptor 2
CHEMBL5122
 Kd 5.49 5.49 3250.0 1
Ribosomal protein S6 kinase alpha-1
CHEMBL2553
 Kd 5.38 5.38 4135.0 1
Breakpoint cluster region protein
CHEMBL5146
 Kd 5.38 5.38 4206.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Kd 5.38 5.38 4161.0 1
Protein kinase C delta type
CHEMBL2996
 Kd 5.29 5.29 5076.0 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Kd 5.28 5.28 5305.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fibroblast growth factor receptor 1 Kd = 40.0 nM 7.4 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Proto-oncogene tyrosine-protein kinase receptor Ret Kd = 93.0 nM 7.03 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Epithelial discoidin domain-containing receptor 1 Kd = 314.0 nM 6.5 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Receptor-type tyrosine-protein kinase FLT3 Kd = 465.0 nM 6.33 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Non-receptor tyrosine-protein kinase TNK1 Kd = 1265.0 nM 5.9 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase 9 Kd = 1510.0 nM 5.82 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Tyrosine-protein kinase FRK Kd = 1864.0 nM 5.73 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosomal protein S6 kinase alpha-6 Kd = 2688.0 nM 5.57 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase kinase kinase 11 Kd = 3023.0 nM 5.52 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Discoidin domain-containing receptor 2 Kd = 3250.0 nM 5.49 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Breakpoint cluster region protein Kd = 4206.0 nM 5.38 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Mitogen-activated protein kinase kinase kinase kinase 2 Kd = 4161.0 nM 5.38 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosomal protein S6 kinase alpha-1 Kd = 4135.0 nM 5.38 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Protein kinase C delta type Kd = 5076.0 nM 5.29 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Ribosomal protein S6 kinase alpha-3 Kd = 5305.0 nM 5.28 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Actin-related protein 3 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 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 Activin receptor type-1 1
29191878 10.1126/science.aan4368 AP2-associated protein kinase 1 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 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