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Compound Detail

CHEMBL3917026

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C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3917026
Phase Preclinical
Structure Type MOL
InChI Key SKKIKHFBSXYTQB-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
3.97
ALogP
6
HBA
3
HBD
111.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N5O3
MW 457.53
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.79

Activity Summary

IC50 10 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.52 9.52 0.3 1
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.92 8.3911 1.2 9

Pharmacokinetic Data

Parameter Value Units Species
AUC 344.0 ng.hr.mL-1 Rattus norvegicus
CL 82.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 441.5 nM Rattus norvegicus
F 34.0 % Rattus norvegicus
Fu 0.0395 - Mus musculus
T1/2 0.4 hr Rattus norvegicus
Tmax 0.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 2.5 nM 8.6 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Tyrosine-protein kinase BTK IC50 = 110.0 nM 6.96 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 120.0 nM 6.92 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 8
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 Mus musculus 1
31381333 10.1021/acs.jmedchem.9b00687 No relevant target 1

Data from ChEMBL 36 via Core Engine