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Compound Detail

CHEMBL1782559

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O=C([O-])C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)nc(C(=O)NCc2cccc(F)c2)c1C1CC1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1782559
Phase Preclinical
Structure Type MOL
InChI Key GQBBFWBKVSQZFY-HLUKFBSCSA-M
Parent Compound CHEMBL1789617
Active Moiety CHEMBL1789617
3
Targets
3
Activities
1
Assay Types
25
PK Parameters
18
Publications
0
Known Names

Molecular Properties

513.5
MW (Da)
3.61
ALogP
6
HBA
4
HBD
124.7
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28F2N3NaO5
MW 535.52
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatocyte
CHEMBL613362
 IC50 10.0 10.0 0.1 1
3-hydroxy-3-methylglutaryl-coenzyme A reductase
CHEMBL3247
 IC50 8.92 8.92 1.2 1
L6
CHEMBL614793
 IC50 6.35 6.35 444.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 6.27 ng.hr.mL-1 Homo sapiens
AUC 2.71 ng.hr.mL-1 Homo sapiens
AUC 12.5 ng.hr.mL-1 Homo sapiens
AUC 27.2 ng.hr.mL-1 Homo sapiens
AUC 36.0 ng.hr.mL-1 Homo sapiens
CL 39.0 mL.min-1.kg-1 Rattus norvegicus
CL 25.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 4.381 nM Homo sapiens
Cmax 0.1075 nM Homo sapiens
Cmax 0.6913 nM Homo sapiens
Cmax 6.445 nM Homo sapiens
Cmax 18.05 nM Homo sapiens
Cmax 85.87 nM Homo sapiens
F 0.3 % Rattus norvegicus
F 2.2 % Canis lupus familiaris
Fu 0.15 - Rattus norvegicus
Fu 0.23 - Rattus norvegicus
Fu 0.43 - Canis lupus familiaris
Fu 0.29 - Homo sapiens
T1/2 3.22 hr Homo sapiens
T1/2 3.07 hr Homo sapiens
T1/2 4.06 hr Homo sapiens
T1/2 7.36 hr Homo sapiens
T1/2 0.43 hr Rattus norvegicus
T1/2 0.27 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatocyte IC50 = 0.1 nM 10.0 Inhibition of cholesterol synthesis in rat hepatocytes assessed as reduction of ... 21183342
3-hydroxy-3-methylglutaryl-coenzyme A reductase IC50 = 1.2 nM 8.92 Inhibition of HMG-CoA reductase in Sprague-Dawley rat liver microsomes using [14... 21183342
L6 IC50 = 444.0 nM 6.35 Inhibition of cholesterol synthesis in rat L6 cells assessed as reduction of [14... 21183342

Literature References

PubMed DOI Target Context # Activities
21183342 10.1016/j.bmcl.2010.11.103 Plasma 31
21183342 10.1016/j.bmcl.2010.11.103 Homo sapiens 12
21183342 10.1016/j.bmcl.2010.11.103 Rattus norvegicus 7
21183342 10.1016/j.bmcl.2010.11.103 Canis familiaris 6
21183342 10.1016/j.bmcl.2010.11.103 Hepatocyte 5
21183342 10.1016/j.bmcl.2010.11.103 Solute carrier organic anion transporter family member 1B2 2
21183342 10.1016/j.bmcl.2010.11.103 Solute carrier organic anion transporter family member 1B1 2
21183342 10.1016/j.bmcl.2010.11.103 Solute carrier organic anion transporter family member 1B3 2
21183342 10.1016/j.bmcl.2010.11.103 Solute carrier organic anion transporter family member 2B1 2
21183342 10.1016/j.bmcl.2010.11.103 Solute carrier organic anion transporter family member 1A4 2
21183342 10.1016/j.bmcl.2010.11.103 Solute carrier organic anion transporter family member 1A1 2
21183342 10.1016/j.bmcl.2010.11.103 Liver 2
21183342 10.1016/j.bmcl.2010.11.103 L6 2
21183342 10.1016/j.bmcl.2010.11.103 Syrian golden hamster 2
21183342 10.1016/j.bmcl.2010.11.103 3-hydroxy-3-methylglutaryl-coenzyme A reductase 1
21183342 10.1016/j.bmcl.2010.11.103 No relevant target 1
21183342 10.1016/j.bmcl.2010.11.103 Cavia porcellus 1
21183342 10.1016/j.bmcl.2010.11.103 ADMET 1

Data from ChEMBL 36 via Core Engine