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Compound Detail

CHEMBL3910697

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

Basic Information

ChEMBL ID CHEMBL3910697
Phase Preclinical
Structure Type MOL
InChI Key GJOMMDPXVSZLQK-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

421.9
MW (Da)
3.83
ALogP
5
HBA
3
HBD
102.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20ClN5O2
MW 421.89
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

IC50 13 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.74 7.855 0.2 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.19 8.1682 0.6 11

Pharmacokinetic Data

Parameter Value Units Species
AUC 326.0 ng.hr.mL-1 Rattus norvegicus
CL 80.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 573.61 nM Rattus norvegicus
F 30.6 % Rattus norvegicus
Fu 0.165 - Mus musculus
T1/2 0.3 hr Rattus norvegicus
Tmax 0.5 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.18 nM 9.74 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Tyrosine-protein kinase BTK IC50 = 0.64 nM 9.19 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.64 nM 9.19 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.64 nM 9.19 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.78 nM 9.11 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 0.78 nM 9.11 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.78 nM 9.11 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.78 nM 9.11 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 4.2 nM 8.38 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Epidermal growth factor receptor IC50 = 1059.0 nM 5.97 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Tyrosine-protein kinase BTK IC50 = 1500.0 nM 5.82 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 1500.0 nM 5.82 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 1500.0 nM 5.82 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -

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