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Compound Detail

CHEMBL5931204

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COc1cccc(-c2nc(Nc3ccc4ncccc4c3)c3cccn3n2)n1

Basic Information

ChEMBL ID CHEMBL5931204
Phase Preclinical
Structure Type MOL
InChI Key GCKVEPUIMNLHDB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
4.09
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16N6O
MW 368.40
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness -1.87

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 13000.0 nM 4.89 Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions a... -

Data from ChEMBL 36 via Core Engine