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Compound Detail

CHEMBL5647491

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CC(=O)c1c(-c2nc(NCCCN(C)C)c3ncn(C)c3n2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5647491
Phase Preclinical
Structure Type MOL
InChI Key DEDOKPLLDICVIA-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
3.08
ALogP
7
HBA
2
HBD
91.7
PSA (Ų)
0.37
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N7O
MW 391.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.83

Activity Summary

EC50 1 meas. best 6.51
IC50 1 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3T3-L1
CHEMBL614510
 EC50 6.51 6.51 309.0 1
3T3-L1
CHEMBL614510
 IC50 4.24 4.24 57670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3T3-L1 EC50 = 309.0 nM 6.51 Anti-adipogenic activity in mouse 3T3-L1 cells assessed as lipid-lowering activi... 37607439
3T3-L1 IC50 = 57670.0 nM 4.24 Cytotoxicity against mouse 3T3-L1 cells assessed as reduction in cell viability ... 37607439

Literature References

PubMed DOI Target Context # Activities
37607439 10.1016/j.ejmech.2023.115729 3T3-L1 3
37607439 10.1016/j.ejmech.2023.115729 ADMET 1

Data from ChEMBL 36 via Core Engine