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Compound Detail

CHEMBL4077123

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C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077123
Phase Preclinical
Structure Type MOL
InChI Key UBXBHXGYYBYXOB-UHFFFAOYSA-N
1
Targets
3
Activities
3
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

647.8
MW (Da)
6.25
ALogP
7
HBA
3
HBD
121.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H41N5O5
MW 647.78
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -1.30

Activity Summary

EC50 1 meas. best 8.33
IC50 1 meas. best 8.15
Ki 1 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 EC50 8.33 8.33 4.7 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.15 8.15 7.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 8.05 8.05 8.9 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 34.55 ng.hr.mL-1 Rattus norvegicus
AUC 182.7 ng.hr.mL-1 Rattus norvegicus
AUC 22.03 ng.hr.mL-1 Rattus norvegicus
AUC 181.8 ng.hr.mL-1 Rattus norvegicus
Cmax 50.67 nM Rattus norvegicus
Cmax 1385.35 nM Rattus norvegicus
T1/2 1.33 hr Rattus norvegicus
T1/2 0.23 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus
Tmax 0.017 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK EC50 = 4.7 nM 8.33 Irreversible inhibition of recombinant full length wild-type 3'-FLAG-tagged BTK ... 28315597
Tyrosine-protein kinase BTK IC50 = 7.0 nM 8.15 Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... 28315597
Tyrosine-protein kinase BTK Ki = 8.9 nM 8.05 Reversible inhibition of full length recombinant human N-terminal His tagged BKT... 28315597

Literature References

PubMed DOI Target Context # Activities
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase BTK 17
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase ABL1 15
28315597 10.1016/j.ejmech.2017.03.001 Epidermal growth factor receptor 13
28315597 10.1016/j.ejmech.2017.03.001 Rattus norvegicus 12
28315597 10.1016/j.ejmech.2017.03.001 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
28315597 10.1016/j.ejmech.2017.03.001 Mast/stem cell growth factor receptor Kit 9
28315597 10.1016/j.ejmech.2017.03.001 Receptor-type tyrosine-protein kinase FLT3 8
28315597 10.1016/j.ejmech.2017.03.001 U2932 4
28315597 10.1016/j.ejmech.2017.03.001 Unchecked 4
28315597 10.1016/j.ejmech.2017.03.001 Pfeiffer 4
28315597 10.1016/j.ejmech.2017.03.001 Proto-oncogene tyrosine-protein kinase receptor Ret 4
28315597 10.1016/j.ejmech.2017.03.001 ALK tyrosine kinase receptor 3
28315597 10.1016/j.ejmech.2017.03.001 Hepatocyte growth factor receptor 3
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase JAK3 2
28315597 10.1016/j.ejmech.2017.03.001 Cytoplasmic tyrosine-protein kinase BMX 2
28315597 10.1016/j.ejmech.2017.03.001 Fibroblast growth factor receptor 3 2
28315597 10.1016/j.ejmech.2017.03.001 Serine/threonine-protein kinase B-raf 2
28315597 10.1016/j.ejmech.2017.03.001 Tyrosine-protein kinase JAK1 2
28315597 10.1016/j.ejmech.2017.03.001 Macrophage colony-stimulating factor 1 receptor 2
28315597 10.1016/j.ejmech.2017.03.001 Leucine-rich repeat serine/threonine-protein kinase 2 2

Data from ChEMBL 36 via Core Engine