Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3329768

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(/C=C/c2ccc(C(=O)NCC(c3ccccc3)n3ccnc3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329768
Phase Preclinical
Structure Type MOL
InChI Key BKDQKHUOYWGCKF-BQYQJAHWSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
5.08
ALogP
4
HBA
1
HBD
56.1
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O2
MW 423.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.90

Activity Summary

IC50 2 meas. best 6.62
Ki 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 Ki 7.62 7.62 24.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 Ki 7.4 7.4 40.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 IC50 6.62 6.62 240.0 1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.47 6.47 340.0 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 = 24.0 nM 7.62 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial Ki = 40.0 nM 7.4 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 240.0 nM 6.62 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 = 340.0 nM 6.47 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 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
25148392 10.1021/jm5009314 Unchecked 1
25148392 10.1021/jm5009314 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine