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Compound Detail

CHEMBL3329767

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O=C(NCC(c1ccccc1)n1ccnc1)c1ccc(/C=C/c2ccc(F)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3329767
Phase Preclinical
Structure Type MOL
InChI Key KWCRIIZRUZOWER-VOTSOKGWSA-N
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
5.21
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.42
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 C26H22FN3O
MW 411.48
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 6.58
Ki 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 Ki 7.72 7.72 19.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 Ki 7.01 7.01 97.0 1
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.58 6.58 260.0 1
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial
CHEMBL3329080
 IC50 6.22 6.22 600.0 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 = 19.0 nM 7.72 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial Ki = 97.0 nM 7.01 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 = 260.0 nM 6.58 Inhibition of human MBP-tagged CYP24A1 expressed in Escherichia coli using 1,25(... 25148392
25-hydroxyvitamin D-1 alpha hydroxylase, mitochondrial IC50 = 600.0 nM 6.22 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
25148392 10.1021/jm5009314 Unchecked 1
25148392 10.1021/jm5009314 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine