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Compound Detail

CHEMBL5402446

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CC(=O)c1c(-c2nc(NCCN(C)C)c3ccccc3n2)[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5402446
Phase Preclinical
Structure Type MOL
InChI Key JEDIIGYQGMMENC-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
3.95
ALogP
5
HBA
2
HBD
73.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O
MW 373.46
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.96

Activity Summary

EC50 1 meas. best 7.11
IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3T3-L1
CHEMBL614510
 EC50 7.11 7.11 78.0 1
3T3-L1
CHEMBL614510
 IC50 5.2 5.2 6310.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3T3-L1 EC50 = 78.0 nM 7.11 Anti-adipogenic activity in mouse 3T3-L1 cells assessed as lipid-lowering activi... 37607439
3T3-L1 IC50 = 6310.0 nM 5.2 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
37253101 10.1021/acs.jmedchem.3c00085 RKO 1
37607439 10.1016/j.ejmech.2023.115729 ADMET 1

Data from ChEMBL 36 via Core Engine