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Compound Detail

CHEMBL5084820

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C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)[C@H](O)CCC(C)(C)O)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5084820
Phase Preclinical
Structure Type MOL
InChI Key CJLCEMXSNQNVPU-FKEYCNNUSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.6
MW (Da)
5.70
ALogP
3
HBA
3
HBD
60.7
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H44O3
MW 416.65
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 2.89

Activity Summary

IC50 2 meas. best 6.15
Kd 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.15 6.125 710.0 2
Unchecked
CHEMBL612545
 Kd 4.39 4.39 40300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 710.0 nM 6.15 Inhibition of hedgehog signalling in mouse ASZ001 cells assessed as reduction in... 34844141
Unchecked IC50 = 790.0 nM 6.1 Inhibition of hedgehog signalling in mouse C3H 10T1/2 cells assessed as reductio... 34844141
Unchecked Kd = 40300.0 nM 4.39 Binding affinity to recombinant human HSP70 assessed as dissociation constant in... 34844141

Literature References

PubMed DOI Target Context # Activities
34844141 10.1016/j.ejmech.2021.114005 Unchecked 3
34844141 10.1016/j.ejmech.2021.114005 Vitamin D3 receptor 2

Data from ChEMBL 36 via Core Engine