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Compound Detail

CHEMBL389014

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C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCS(=N)(=O)c4ccccc4)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL389014
Phase Preclinical
Structure Type MOL
InChI Key FANCTJAFZSYTIS-IQUVVAJASA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

483.7
MW (Da)
6.26
ALogP
4
HBA
3
HBD
81.4
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H41NO3S
MW 483.72
Aromatic Rings 1
Heavy Atoms 34
NP-Likeness 1.78

Activity Summary

IC50 8 meas. best 8.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 8.19 7.9467 6.5 6
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL5993
 IC50 6.26 6.26 554.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 6.5 nM 8.19 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 7.4 nM 8.13 Inhibition of human CYP24 hydroxylase expressed in V79 cells 15615534
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 7.4 nM 8.13 Inhibition of human CYP24A1 expressed in chinese hamster V79 cells 20594862
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 7.4 nM 8.13 Inhibition of human CYP24A1 expressed in Chinese hamster V79 cells using [3H-1be... 32870008
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 28.0 nM 7.55 Inhibition of human CYP24 hydroxylase expressed in V79 cells 15615534
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 28.0 nM 7.55 Inhibition of human CYP24A1 expressed in Chinese hamster V79 cells using [3H-1be... 32870008
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 554.0 nM 6.26 Inhibition of human CYP27B hydroxylase expressed in SW900 cells 15615534
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 554.0 nM 6.26 Inhibition of CYP27B in human SW900 cells using 3H-(23,24)-25-(OH)D3 as substrat... 32870008

Literature References

PubMed DOI Target Context # Activities
15615534 10.1021/jm040129+ 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 2
15615534 10.1021/jm040129+ Vitamin D3 receptor 2
32870008 10.1021/acs.jmedchem.0c00960 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 2
15615534 10.1021/jm040129+ Sterol 26-hydroxylase, mitochondrial 1
15615534 10.1021/jm040129+ 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 1
20594862 10.1016/j.bmc.2010.06.011 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 1
25148392 10.1021/jm5009314 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 1
32870008 10.1021/acs.jmedchem.0c00960 Sterol 26-hydroxylase, mitochondrial 1
32870008 10.1021/acs.jmedchem.0c00960 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 1

Data from ChEMBL 36 via Core Engine