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Compound Detail

CHEMBL4587647

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COc1ccc2c(Nc3ccc(NC(=O)CN4CCN(C)CC4)cc3)cc(=O)oc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4587647
Phase Preclinical
Structure Type MOL
InChI Key CHJVJAPFUAJLJV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.73
ALogP
7
HBA
2
HBD
87.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N4O4
MW 422.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NRK-49F
CHEMBL614203
 IC50 5.36 5.36 4350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NRK-49F IC50 = 4350.0 nM 5.36 Inhibition of TGF-beta-induced collagen accumulation in rat NRK-49F cells incuba... 31699535

Literature References

PubMed DOI Target Context # Activities
31699535 10.1016/j.ejmech.2019.111790 NRK-49F 4
31699535 10.1016/j.ejmech.2019.111790 NIH3T3 1

Data from ChEMBL 36 via Core Engine