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Compound Detail

CHEMBL3977729

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C=CC(=O)NCC1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3977729
Phase Preclinical
Structure Type MOL
InChI Key JTLIXOUWXJJHBC-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
3.10
ALogP
6
HBA
3
HBD
111.3
PSA (Ų)
0.51
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 C23H23N5O3
MW 417.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.73

Activity Summary

IC50 14 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.62 8.644 0.2 10
Epidermal growth factor receptor
CHEMBL203
 IC50 9.14 8.41 0.7 2
Rec1
CHEMBL4483266
 IC50 8.89 8.35 1.3 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 51.1 ng.hr.mL-1 Rattus norvegicus
CL 93.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 46.95 nM Rattus norvegicus
F 5.7 % Rattus norvegicus
T1/2 0.21 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
Tyrosine-protein kinase BTK IC50 = 0.24 nM 9.62 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.6 nM 9.22 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Epidermal growth factor receptor IC50 = 0.72 nM 9.14 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.9 nM 9.05 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Rec1 IC50 = 1.3 nM 8.89 Antiproliferative activity against human Rec1 cells after 6 days by Celltiter-gl... 31381333
Tyrosine-protein kinase BTK IC50 = 5.3 nM 8.28 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Tyrosine-protein kinase BTK IC50 = 11.0 nM 7.96 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 11.0 nM 7.96 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Rec1 IC50 = 15.5 nM 7.81 Antiproliferative activity against human Rec1 cells after 6 days by Celltiter-gl... 31381333
Epidermal growth factor receptor IC50 = 21.0 nM 7.68 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Tyrosine-protein kinase BTK IC50 = 63.3 nM 7.2 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 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 Rec1 3

Data from ChEMBL 36 via Core Engine