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Compound Detail

CHEMBL3965549

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C=CC(=O)N1CC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3965549
Phase Preclinical
Structure Type MOL
InChI Key PKGJEJSOPQZJNR-UHFFFAOYSA-N
3
Targets
15
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
3.44
ALogP
6
HBA
2
HBD
102.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O3
MW 443.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.53

Activity Summary

IC50 15 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rec1
CHEMBL4483266
 IC50 9.7 9.7 0.2 2
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.37 8.9282 0.4 11
Epidermal growth factor receptor
CHEMBL203
 IC50 8.68 8.125 2.1 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 50.3 ng.hr.mL-1 Rattus norvegicus
CL 169.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 23.45 nM Rattus norvegicus
F 8.6 % Rattus norvegicus
T1/2 0.26 hr Rattus norvegicus
Tmax 2.33 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rec1 IC50 = 0.2 nM 9.7 Antiproliferative activity against human Rec1 cells after 6 days by Celltiter-gl... 31381333
Rec1 IC50 = 0.2 nM 9.7 Antiproliferative activity against human Rec1 cells after 6 days by Celltiter-gl... 31381333
Tyrosine-protein kinase BTK IC50 = 0.43 nM 9.37 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.48 nM 9.32 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -
Tyrosine-protein kinase BTK IC50 = 0.48 nM 9.32 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.48 nM 9.32 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 0.53 nM 9.28 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 0.58 nM 9.24 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 1.3 nM 8.89 Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... 31381333
Tyrosine-protein kinase BTK IC50 = 1.3 nM 8.89 Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas... -
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat... 31381333
Epidermal growth factor receptor IC50 = 2.1 nM 8.68 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
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 = 27.0 nM 7.57 Inhibition of EGFR (unknown origin) preincubated for 1 hr followed by Biotin-AVL... 31381333
Tyrosine-protein kinase BTK IC50 = 40.0 nM 7.4 Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ... -

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