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Compound Detail

CHEMBL2181776

BILB-1941
Phase I
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Phase I
Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2181776
Name BILB-1941
Phase Phase I
Structure Type MOL
InChI Key JBSNALXXNTWUEC-SFQUDFHCSA-N

Known Names

Bilb 1941 Bilb-1941 BILB-1941ZW
6
Targets
17
Activities
2
Assay Types
30
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

562.7
MW (Da)
6.29
ALogP
5
HBA
3
HBD
113.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C34H34N4O4
MW 562.67
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.64

Indications

Hepatitis C, Chronic

Activity Summary

IC50 10 meas. best 7.22
EC50 7 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hepatitis C virus
CHEMBL379
 IC50 7.22 7.22 60.0 2
Unchecked
CHEMBL612545
 IC50 7.22 7.195 60.0 2
Hepatitis C virus
CHEMBL379
 EC50 7.08 6.9933 84.0 6
Unchecked
CHEMBL612545
 EC50 7.08 7.08 84.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 5.54 5.54 2900.0 2
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.46 5.46 3500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.02 5.02 9500.0 1
Cytochrome P450 1A2
CHEMBL3356
 IC50 4.89 4.89 13000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11534.73 ng.hr.mL-1 Macaca mulatta
AUC 55704.33 ng.hr.mL-1 Canis lupus familiaris
AUC 12772.61 ng.hr.mL-1 Rattus norvegicus
AUC 12941.41 ng.hr.mL-1 Rattus norvegicus
AUC 55704.33 ng.hr.mL-1 Canis lupus familiaris
AUC 11534.73 ng.hr.mL-1 Macaca mulatta
CL 9.5 mL.min-1.kg-1 Macaca mulatta
CL 1.8 mL.min-1.kg-1 Canis lupus familiaris
CL 8.3 mL.min-1.kg-1 Rattus norvegicus
CL 8.3 mL.min-1.kg-1 Rattus norvegicus
CL 1.8 mL.min-1.kg-1 Canis lupus familiaris
CL 9.5 mL.min-1.kg-1 Macaca mulatta
Cmax 6400.0 nM Macaca mulatta
Cmax 15300.0 nM Canis lupus familiaris
Cmax 7500.0 nM Rattus norvegicus
Cmax 7500.0 nM Rattus norvegicus
Cmax 15300.0 nM Canis lupus familiaris
Cmax 6400.0 nM Macaca mulatta
F 70.0 % Macaca mulatta
F 64.0 % Canis lupus familiaris
F 59.0 % Rattus norvegicus
F 59.0 % Rattus norvegicus
F 64.0 % Canis lupus familiaris
F 70.0 % Macaca mulatta
MRT 2.9 hr Macaca mulatta
MRT 5.4 hr Canis lupus familiaris
MRT 4.1 hr Rattus norvegicus
MRT 4.1 hr Rattus norvegicus
MRT 5.4 hr Canis lupus familiaris
MRT 2.9 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hepatitis C virus IC50 = 60.0 nM 7.22 Inhibition of HCV genotype 1b N and C terminal hexa-histidine tagged NS5Bdelta21... 22849725
Unchecked IC50 = 60.0 nM 7.22 Inhibition of HCV full-length NS5B polymerase 25393851
Hepatitis C virus IC50 = 60.0 nM 7.22 Antiviral activity against HCV GT1b assessed as inhibition of viral replication 35868125
Unchecked IC50 = 67.0 nM 7.17 Inhibition of recombinant Hepatitis C virus genotype 1b Con1 NS5B RNA dependent ... 25393851
Hepatitis C virus EC50 = 84.0 nM 7.08 Antiviral activity against HCV genotype 1b infected to human HuH cells assessed ... 22849725
Unchecked EC50 = 84.0 nM 7.08 Inhibition of Hepatitis C virus genotype 1b Con1 NS5B RNA dependent RNA polymera... 25393851
Hepatitis C virus EC50 = 84.0 nM 7.08 Antiviral activity against Hepatitis C virus genotype 1b by cell-based replicon ... 25393851
Hepatitis C virus EC50 = 84.0 nM 7.08 Antiviral activity against HCV 30639895
Hepatitis C virus EC50 = 84.0 nM 7.08 Antiviral activity against HCV GT1b assessed as reduction in viral replication 35868125
Hepatitis C virus EC50 = 153.0 nM 6.82 Antiviral activity against HCV genotype 1a by cell based assay 22849725
Hepatitis C virus EC50 = 153.0 nM 6.82 Antiviral activity against Hepatitis C virus genotype 1a by cell-based replicon ... 25393851
Cytochrome P450 2C19 IC50 = 2900.0 nM 5.54 Inhibition of CYP2C19 22849725
Cytochrome P450 2C19 IC50 = 2900.0 nM 5.54 Inhibition of CYP2C19 (unknown origin) 25393851
Cytochrome P450 2C9 IC50 = 3500.0 nM 5.46 Inhibition of CYP2C9 (unknown origin) 25393851
Cytochrome P450 3A4 IC50 = 9500.0 nM 5.02 Inhibition of CYP3A4 22849725
Cytochrome P450 1A2 IC50 = 13000.0 nM 4.89 Inhibition of CYP1A2 (unknown origin) 25393851

Literature References

PubMed DOI Target Context # Activities
22849725 10.1021/jm3006788 Canis familiaris 7
25393851 10.1021/jm501532z Rhesus monkey 7
22849725 10.1021/jm3006788 Rattus norvegicus 7
25393851 10.1021/jm501532z Canis familiaris 7
25393851 10.1021/jm501532z Rattus norvegicus 7
22849725 10.1021/jm3006788 Rhesus monkey 7
22849725 10.1021/jm3006788 Hepatitis C virus 5
25393851 10.1021/jm501532z Unchecked 4
25393851 10.1021/jm501532z Hepatitis C virus 3
22849725 10.1021/jm3006788 Liver microsomes 2
25393851 10.1021/jm501532z ADMET 2
25393851 10.1021/jm501532z No relevant target 2
35868125 10.1016/j.ejmech.2022.114595 Hepatitis C virus 2
22849725 10.1021/jm3006788 Caco-2 1
22849725 10.1021/jm3006788 No relevant target 1
22849725 10.1021/jm3006788 Cytochrome P450 2C19 1
22849725 10.1021/jm3006788 Cytochrome P450 3A4 1
22849725 10.1021/jm3006788 Nucleic Acid 1
25393851 10.1021/jm501532z Molecular identity unknown 1
25393851 10.1021/jm501532z Cytochrome P450 1A2 1

Data from ChEMBL 36 via Core Engine