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Compound Detail

CHEMBL565814

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CN(C)CCNC(=O)Nc1ccc2c(-c3c(-c4ccccn4)nn4c3CCC4)ccnc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL565814
Phase Preclinical
Structure Type MOL
InChI Key DPXLCXOTWYKETD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

441.5
MW (Da)
3.79
ALogP
6
HBA
2
HBD
88.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H27N7O
MW 441.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.54

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
TGF-beta receptor type-1
CHEMBL4439
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
TGF-beta receptor type-1 IC50 = 18.0 nM 7.75 Inhibition of TGFR1 19640613

Literature References

PubMed DOI Target Context # Activities
19640613 10.1016/j.ejmech.2009.07.008 TGF-beta receptor type-1 1

Data from ChEMBL 36 via Core Engine