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Compound Detail

CHEMBL4126595

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Cc1c(-c2ccnn2C)nnc(N2CCC(NC(=O)c3ccccc3C(F)(F)F)CC2)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126595
Phase Preclinical
Structure Type MOL
InChI Key RZBXPGUFPIXKQJ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

458.5
MW (Da)
3.91
ALogP
6
HBA
1
HBD
75.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F3N6O
MW 458.49
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.48 7.48 32.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 32.84 nM 7.48 Inhibition of hedgehog signaling pathway in mouse Light2 cells after 48 hrs by G... 29739714

Literature References

PubMed DOI Target Context # Activities
29739714 10.1016/j.bmc.2018.04.058 Unchecked 2

Data from ChEMBL 36 via Core Engine