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Compound Detail

CHEMBL1171494

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O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171494
Phase Preclinical
Structure Type MOL
InChI Key YIBVZVMKYAKPQY-VAWYXSNFSA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

393.5
MW (Da)
5.07
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.45
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 C26H23N3O
MW 393.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.91

Activity Summary

IC50 3 meas. best 6.52
Ki 2 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 Ki 7.55 7.55 28.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 Ki 7.1 7.1 80.0 1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.52 6.46 300.0 2
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial Ki = 28.0 nM 7.55 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial Ki = 80.0 nM 7.1 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 300.0 nM 6.52 Inhibition of human recombinant CYP24A1 expressed in chinese hamster V79 cells u... 20594862
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial IC50 = 400.0 nM 6.4 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 500.0 nM 6.3 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392

Literature References

PubMed DOI Target Context # Activities
25148392 10.1021/jm5009314 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 2
25148392 10.1021/jm5009314 25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial 2
20594862 10.1016/j.bmc.2010.06.011 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 1
25148392 10.1021/jm5009314 Unchecked 1
25148392 10.1021/jm5009314 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine