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Compound Detail

CHEMBL3921167

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C=CC(=O)Nc1cccc(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3921167
Phase Preclinical
Structure Type MOL
InChI Key DWCINJSURHVICU-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
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 -0.77

Activity Summary

IC50 10 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.7 8.4875 2.0 8
Epidermal growth factor receptor
CHEMBL203
 IC50 6.85 6.665 141.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Tyrosine-protein kinase BTK IC50 = 2.2 nM 8.66 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 2.6 nM 8.59 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 2.7 nM 8.57 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 3.6 nM 8.44 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 3.6 nM 8.44 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 3.6 nM 8.44 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 8.7 nM 8.06 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Epidermal growth factor receptor IC50 = 141.0 nM 6.85 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Epidermal growth factor receptor IC50 = 334.0 nM 6.48 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333

Literature References

PubMed DOI Target Context # Activities
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 Unchecked 2

Data from ChEMBL 36 via Core Engine