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Compound Detail

CHEMBL5284673

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O=C(c1cc(F)ccc1-c1ccncc1)N1CCC(O)(Cc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5284673
Phase Preclinical
Structure Type MOL
InChI Key HIBLSODKWWZWBB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
4.10
ALogP
3
HBA
1
HBD
53.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN2O2
MW 390.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.85

Activity Summary

IC50 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholesterol 24-hydroxylase
CHEMBL4523510
 IC50 8.21 8.21 6.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholesterol 24-hydroxylase IC50 = 6.1 nM 8.21 Inhibition of full length N-terminal his6-tagged human CH24H (28 to 494 residues... 34387987

Literature References

PubMed DOI Target Context # Activities
34387987 10.1021/acs.jmedchem.1c00864 Cholesterol 24-hydroxylase 1
34387987 10.1021/acs.jmedchem.1c00864 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine