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Compound Detail

CHEMBL2179515

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Cc1noc(-c2ccc3c(c2)c2c(n3CC(F)COc3cc(F)cc(F)c3)CCCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2179515
Phase Preclinical
Structure Type MOL
InChI Key MAJDGZOZHNXQSL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
3
Publications
0
Known Names

Molecular Properties

441.4
MW (Da)
5.57
ALogP
5
HBA
0
HBD
53.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22F3N3O2
MW 441.45
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.39

Activity Summary

IC50 1 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Scavenger receptor class B member 1
CHEMBL1914272
 IC50 8.82 8.82 1.5 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 691.0 ng.hr.mL-1 Rattus norvegicus
AUC 3138.0 ng.hr.mL-1 Rattus norvegicus
CL 45.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 3869.07 nM Rattus norvegicus
Cmax 1692.15 nM Rattus norvegicus
F 38.0 % Rattus norvegicus
T1/2 1.42 hr Rattus norvegicus
T1/2 1.46 hr Rattus norvegicus
T1/2 0.8167 hr Rattus norvegicus
T1/2 1.083 hr Homo sapiens
Tmax 2.67 hr Rattus norvegicus
Vd 5.52 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Scavenger receptor class B member 1 IC50 = 1.5 nM 8.82 Inhibition of human SRB1-mediated Hepatitis C virus genotype 2a entry into human... 22784640

Literature References

PubMed DOI Target Context # Activities
22784640 10.1016/j.bmcl.2012.06.038 Rattus norvegicus 10
22784640 10.1016/j.bmcl.2012.06.038 Liver microsomes 2
22784640 10.1016/j.bmcl.2012.06.038 Scavenger receptor class B member 1 1

Data from ChEMBL 36 via Core Engine