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Compound Detail

CHEMBL5517827

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C=CC(=O)N(C)C12CCCC(Oc3nc(-c4cnn(C)c4)cn4nccc34)(C1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5517827
Phase Preclinical
Structure Type MOL
InChI Key PKZFCJWULRBWCD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

392.5
MW (Da)
2.61
ALogP
7
HBA
0
HBD
77.5
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24N6O2
MW 392.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.03

Activity Summary

IC50 2 meas. best 9.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.13 9.13 0.7 1
TMD8
CHEMBL4296503
 IC50 8.53 8.53 2.9 1

Pharmacokinetic Data

Parameter Value Units Species
CL 787.0 mL.min-1.kg-1 Rattus norvegicus
CL 128.0 mL.min-1.kg-1 Homo sapiens
T1/2 9.7 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.736 nM 9.13 Inhibition of CD69 expression on CD19+ B-cells in human whole blood pretreated f... 38712838
TMD8 IC50 = 2.94 nM 8.53 Inhibition of human TMD8 cells proliferation incubated for 35 to 72 hrs by CellT... 38712838

Literature References

PubMed DOI Target Context # Activities
38712838 10.1021/acs.jmedchem.4c00220 ADMET 5
38712838 10.1021/acs.jmedchem.4c00220 Tyrosine-protein kinase BTK 1
38712838 10.1021/acs.jmedchem.4c00220 Unchecked 1
38712838 10.1021/acs.jmedchem.4c00220 TMD8 1

Data from ChEMBL 36 via Core Engine