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Compound Detail

CHEMBL5532361

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C=CC(=O)N(C)[C@H]1CCC[C@@H](Oc2nc(-c3cnn(C)c3)cn3nccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5532361
Phase Preclinical
Structure Type MOL
InChI Key NYWCWYYJWLUGRT-JKSUJKDBSA-N
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.46
ALogP
7
HBA
0
HBD
77.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O2
MW 380.45
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.07

Activity Summary

IC50 2 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.32 9.32 0.5 1
TMD8
CHEMBL4296503
 IC50 8.62 8.62 2.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 404.0 mL.min-1.kg-1 Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Homo sapiens
T1/2 8.3 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.478 nM 9.32 Inhibition of CD69 expression on CD19+ B-cells in human whole blood pretreated f... 38712838
TMD8 IC50 = 2.39 nM 8.62 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 6
38712838 10.1021/acs.jmedchem.4c00220 TMD8 2
38712838 10.1021/acs.jmedchem.4c00220 Tyrosine-protein kinase BTK 1
38712838 10.1021/acs.jmedchem.4c00220 Unchecked 1

Data from ChEMBL 36 via Core Engine