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Compound Detail

CHEMBL104044

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CC(C)c1ccc(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL104044
Phase Preclinical
Structure Type MOL
InChI Key ZYSGPNCFTPUHGN-IAGOWNOFSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.87
ALogP
4
HBA
1
HBD
51.5
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FNO3
MW 345.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.24

Activity Summary

IC50 6 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3247
 IC50 6.64 6.536 230.0 5
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL402
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 230.0 nM 6.64 Inhibition of HMG-CoA reductase activity in partially purified rat liver 1992137
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 230.0 nM 6.64 Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (... 2296019
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 230.0 nM 6.64 Inhibition of HMG-CoA Reductase (unknown origin) 38905482
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 251.19 nM 6.6 Ability to inhibit HMG-CoA reductase (HMGR) by CoA reductase inhibition screen (... 2296019
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 400.0 nM 6.4 Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition ... 2296019
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 398.11 nM 6.4 Ability to inhibit HMG-CoA reductase (HMGR) by cholesterol synthesis inhibition ... 2296019

Literature References

PubMed DOI Target Context # Activities
2296019 10.1021/jm00163a005 3-hydroxy-3-methylglutaryl-coenzyme A reductase 4
1992137 10.1021/jm00105a056 3-hydroxy-3-methylglutaryl-coenzyme A reductase 2
2296019 10.1021/jm00163a005 Unchecked 1
38905482 10.1021/acs.jmedchem.4c01347 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1

Data from ChEMBL 36 via Core Engine