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Compound Detail

CHEMBL3329771

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O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(CCc2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329771
Phase Preclinical
Structure Type MOL
InChI Key LQGYKHNSMDUBEX-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

413.5
MW (Da)
4.83
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H24FN3O
MW 413.50
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 6.55
Ki 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 Ki 7.44 7.44 36.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 Ki 7.35 7.35 45.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 IC50 6.55 6.55 280.0 1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.29 6.29 510.0 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 = 36.0 nM 7.44 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial Ki = 45.0 nM 7.35 Inhibition of mouse CYP27B1 using 1,25(OH)2D3 substrate in presence of bovine ad... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 280.0 nM 6.55 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 = 510.0 nM 6.29 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

Data from ChEMBL 36 via Core Engine