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Compound Detail

CHEMBL1230541

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Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1230541
Phase Preclinical
Structure Type MOL
InChI Key JIFCFQDXHMUPGP-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

579.7
MW (Da)
5.52
ALogP
7
HBA
2
HBD
105.6
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C34H37N5O4
MW 579.70
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -1.46

Activity Summary

IC50 9 meas. best 9.21
EC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.21 8.1617 0.6 6
Macrophage
CHEMBL612578
 IC50 7.6 7.6 25.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.38 7.38 42.0 1
Tyrosine-protein kinase BTK
CHEMBL3259478
 IC50 6.82 6.82 150.0 1
Blood
CHEMBL613416
 EC50 5.92 5.92 1200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 86.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.61 nM 9.21 Inhibition of biotinylated and unactivated BTK (unknown origin) using FITC-label... 25872980
Tyrosine-protein kinase BTK IC50 = 1.9 nM 8.72 Inhibition of BTK (unknown origin) 29631132
Tyrosine-protein kinase BTK IC50 = 8.0 nM 8.1 Inhibition of BTK (unknown origin) 25701252
Tyrosine-protein kinase BTK IC50 = 8.9 nM 8.05 Inhibition of BTK (unknown origin) 34839996
Tyrosine-protein kinase BTK IC50 = 16.0 nM 7.8 Inhibition of BTK C481S mutant (unknown origin) 34839996
Macrophage IC50 = 25.0 nM 7.6 Inhibition of immobilized immune complex-stimulated TNFalpha production in macro... 22394077
NON-PROTEIN TARGET IC50 = 42.0 nM 7.38 Inhibition of anti-IgM-induced human B cell proliferation 22394077
Tyrosine-protein kinase BTK IC50 = 81.0 nM 7.09 Inhibition of biotinylated and activated BTK (unknown origin) using FITC-labeled... 25872980
Tyrosine-protein kinase BTK IC50 = 150.0 nM 6.82 Inhibition of BTK-mediated CD86 surface expression in Balb/c mouse splenocytes p... 25701252
Blood EC50 = 1200.0 nM 5.92 Inhibition of CD63 expression in human whole blood 22394077

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5303304 HEK-293T 7
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL5303304 Fibroblast 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
25872980 10.1016/j.bmcl.2015.04.001 Tyrosine-protein kinase BTK 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
34839996 10.1016/j.ejmech.2021.114009 Tyrosine-protein kinase BTK 2
25701252 10.1016/j.bmcl.2015.01.032 Tyrosine-protein kinase BTK 2
22394077 10.1021/jm300035p Rattus norvegicus 2
22394077 10.1021/jm300035p Macrophage 2
22394077 10.1021/jm300035p NON-PROTEIN TARGET 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
28337328 10.1021/acsmedchemlett.7b00008 dengue virus type 2 1
- 10.6019/CHEMBL5303304 U2OS 1
- 10.1021/acschembio.2c00877 Colon organoid 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1

Data from ChEMBL 36 via Core Engine