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Compound Detail

CHEMBL3408013

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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](Nc3ccccc3O)CCC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3408013
Phase Preclinical
Structure Type MOL
InChI Key FJEGWAMBZKMXJO-UVSNUMOOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.6
MW (Da)
6.85
ALogP
2
HBA
2
HBD
32.3
PSA (Ų)
0.52
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H39NO
MW 357.58
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.18

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Molecular identity unknown
CHEMBL612546
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Molecular identity unknown IC50 = 1200.0 nM 5.92 Inhibition of hedgehog signaling in mouse C3H10T1/2 cells assessed as reduction ... 25676864

Literature References

PubMed DOI Target Context # Activities
25676864 10.1016/j.ejmech.2015.01.049 Molecular identity unknown 5
25676864 10.1016/j.ejmech.2015.01.049 Vitamin D3 receptor 3

Data from ChEMBL 36 via Core Engine