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Compound Detail

CHEMBL3358828

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COc1cc(NC(=O)c2c[nH]c3ccc(C(C)(C)C)cc3c2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3358828
Phase Preclinical
Structure Type MOL
InChI Key FXWZNRSZOBNRRY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.10
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N2O5
MW 410.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.81

Activity Summary

IC50 1 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NRK-49F
CHEMBL614203
 IC50 5.6 5.6 2500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NRK-49F IC50 = 2500.0 nM 5.6 Inhibition of TGF-beta1-induced total collagen accumulation in rat NRK-49F cells 25467157

Literature References

PubMed DOI Target Context # Activities
25467157 10.1016/j.bmcl.2014.10.071 Mus musculus 9
25467157 10.1016/j.bmcl.2014.10.071 NRK-49F 4
25467157 10.1016/j.bmcl.2014.10.071 RAW264.7 1

Data from ChEMBL 36 via Core Engine