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Compound Detail

CHEMBL5978987

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COc1ccc2c(Nc3nc(-c4cccc(C(F)(F)F)n4)nn4cccc34)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5978987
Phase Preclinical
Structure Type MOL
InChI Key NPWSJRBJNIOWDX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
5.11
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H15F3N6O
MW 436.40
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -1.56

Activity Summary

IC50 1 meas. best 8.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 8.38 8.38 4.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 4.2 nM 8.38 Biological Assays: Assays are conducted in 1536-well plates and 2 mL reactions a... -

Data from ChEMBL 36 via Core Engine