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Compound Detail

CHEMBL4103700

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

Basic Information

ChEMBL ID CHEMBL4103700
Phase Preclinical
Structure Type MOL
InChI Key HIXLSOVLCVJNQN-VOTSOKGWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
6.09
ALogP
3
HBA
1
HBD
46.9
PSA (Ų)
0.34
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 C27H22F3N3O
MW 461.49
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial
CHEMBL4521
 IC50 6.75 6.75 180.0 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 IC50 = 180.0 nM 6.75 Inhibition of MBP-tagged human CYP24A1 expressed Escherichia coli BL21-Gold(DE3)... 28601511

Literature References

PubMed DOI Target Context # Activities
28601511 10.1016/j.bmc.2017.05.055 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial 1

Data from ChEMBL 36 via Core Engine