Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4853403

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C=CC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4853403
Phase Preclinical
Structure Type MOL
InChI Key SQQSGKXSYPFMGQ-LJQANCHMSA-N
3
Targets
16
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

553.6
MW (Da)
5.99
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27N5O4S
MW 553.64
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.22

Activity Summary

IC50 14 meas. best 8.1
Ki 2 meas. best 8.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 Ki 8.32 7.57 4.8 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.1 7.5 7.9 10
Tyrosine-protein kinase BTK
CHEMBL3259478
 IC50 7.72 7.06 19.0 2
Unchecked
CHEMBL612545
 IC50 6.85 6.23 140.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.06667 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK Ki = 4.81 nM 8.32 Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) ... 34055226
Tyrosine-protein kinase BTK IC50 = 7.94 nM 8.1 TBD: TBD -
Tyrosine-protein kinase BTK IC50 = 7.94 nM 8.1 Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... -
Tyrosine-protein kinase BTK IC50 = 12.6 nM 7.9 TBD: TBD -
Tyrosine-protein kinase BTK IC50 = 12.6 nM 7.9 TBD: TBD -
Tyrosine-protein kinase BTK IC50 = 12.6 nM 7.9 Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... -
Tyrosine-protein kinase BTK IC50 = 12.6 nM 7.9 Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... -
Tyrosine-protein kinase BTK IC50 = 19.0 nM 7.72 Inhibition of BTK in C57Bl/6 mouse splenocyte assessed as reduction in anti-IgM-... 34055226
Tyrosine-protein kinase BTK IC50 = 126.0 nM 6.9 TBD: TBD -
Tyrosine-protein kinase BTK IC50 = 126.0 nM 6.9 Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... -
Unchecked IC50 = 140.0 nM 6.85 Inhibition of BTK in Wistar rat whole blood assessed as reduction in anti-IgD-in... 34055226
Tyrosine-protein kinase BTK Ki = 150.0 nM 6.82 Covalent inhibition of recombinant human GST-tagged BTK (2 to 659 end residues) ... 34055226
Tyrosine-protein kinase BTK IC50 = 200.0 nM 6.7 TBD: TBD -
Tyrosine-protein kinase BTK IC50 = 200.0 nM 6.7 Kinase Lanthascreen Binding Assay: A BTK kinase lanthascreen binding assay monit... -
Tyrosine-protein kinase BTK IC50 = 400.0 nM 6.4 Inhibition of BTK in C57Bl/6 mouse splenocyte assessed as reduction in anti-IgM-... 34055226
Unchecked IC50 = 2450.0 nM 5.61 Inhibition of BTK in Wistar rat whole blood assessed as reduction in anti-IgD-in... 34055226

Literature References

PubMed DOI Target Context # Activities
34055226 10.1021/acsmedchemlett.1c00044 Tyrosine-protein kinase BTK 8
34055226 10.1021/acsmedchemlett.1c00044 Unchecked 2
34055226 10.1021/acsmedchemlett.1c00044 ADMET 1

Data from ChEMBL 36 via Core Engine