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Compound Detail

CHEMBL3917732

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C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3917732
Phase Preclinical
Structure Type MOL
InChI Key TZAAHFAAEVJUJO-UHFFFAOYSA-N
1
Targets
9
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

479.5
MW (Da)
4.97
ALogP
6
HBA
3
HBD
111.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25N5O3
MW 479.54
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 9.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.42 8.6456 0.4 9

Pharmacokinetic Data

Parameter Value Units Species
AUC 21.3 ng.hr.mL-1 Rattus norvegicus
CL 65.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 61.52 nM Rattus norvegicus
F 1.7 % Rattus norvegicus
T1/2 0.1 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.38 nM 9.42 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.4 nM 9.4 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.62 nM 9.21 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.71 nM 9.15 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 0.71 nM 9.15 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.71 nM 9.15 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 3.0 nM 8.52 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Tyrosine-protein kinase BTK IC50 = 120.0 nM 6.92 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 130.0 nM 6.89 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333

Literature References

PubMed DOI Target Context # Activities
31381333 10.1021/acs.jmedchem.9b00687 ADMET 7
31381333 10.1021/acs.jmedchem.9b00687 Tyrosine-protein kinase BTK 6
31381333 10.1021/acs.jmedchem.9b00687 Epidermal growth factor receptor 3
31381333 10.1021/acs.jmedchem.9b00687 No relevant target 1

Data from ChEMBL 36 via Core Engine