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Compound Detail

CHEMBL2043025

TMC-647055
🧪 Phase II
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🧪 Phase II
COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2043025
Name TMC-647055
Phase Phase II
Structure Type MOL
InChI Key UOBYJVFBFSLCTQ-UHFFFAOYSA-N

Known Names

Tmc-647055 TMC647055
3
Targets
35
Activities
3
Assay Types
15
PK Parameters
20
Publications
2
Known Names
2
Indications
1
Mechanisms

Molecular Properties

606.8
MW (Da)
4.16
ALogP
7
HBA
1
HBD
110.2
PSA (Ų)
0.47
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C32H38N4O6S
MW 606.75
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.08

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
RNA-directed RNA polymerase inhibitor INHIBITOR RNA-directed RNA polymerase ✓ ✓

Indications

Hepatitis C, Chronic Hepatitis C

Activity Summary

Kd 20 meas. best 8.7
EC50 12 meas. best 7.57
IC50 3 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 8.7 7.9444 2.0 9
RNA-directed RNA polymerase
CHEMBL4296320
 Kd 8.66 7.29 2.2 11
Hepatitis C virus
CHEMBL379
 EC50 7.57 6.9245 27.0 11
Unchecked
CHEMBL612545
 IC50 7.47 7.47 34.0 1
RNA-directed RNA polymerase
CHEMBL4296320
 IC50 7.42 7.02 38.0 2
Unchecked
CHEMBL612545
 EC50 7.16 7.16 70.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 15654.15 ng.hr.mL-1 Canis lupus familiaris
AUC 15654.15 ng.hr.mL-1 Canis lupus familiaris
CL 53.33 mL.min-1.kg-1 Rattus norvegicus
CL 9.0 mL.min-1.kg-1 Canis lupus familiaris
CL 9.0 mL.min-1.kg-1 Canis lupus familiaris
CL 53.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 725.18 nM Rattus norvegicus
Cmax 10200.0 nM Canis lupus familiaris
Cmax 10200.0 nM Canis lupus familiaris
F 66.0 % Rattus norvegicus
F 87.0 % Canis lupus familiaris
F 87.0 % Canis lupus familiaris
F 66.0 % Rattus norvegicus
Fu 0.003 - Homo sapiens
T1/2 2.167 hr Hepatitis C virus subtype 1b

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 2.0 nM 8.7 Binding affinity to Hepatitis C virus genotype 4a NS5B by surface plasmon resona... 24144360
RNA-directed RNA polymerase Kd = 2.2 nM 8.66 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
RNA-directed RNA polymerase Kd = 3.9 nM 8.41 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
Unchecked Kd = 3.9 nM 8.41 Binding affinity to Hepatitis C virus genotype 1b NS5B by surface plasmon resona... 24144360
Unchecked Kd = 4.1 nM 8.39 Binding affinity to Hepatitis C virus Con 1b wild-type NS5B by surface plasmon r... 24144360
Unchecked Kd = 4.1 nM 8.39 Binding affinity to His6-tagged Hepatitis C virus Con 1b NS5B delta21 RNA depend... 24144360
RNA-directed RNA polymerase Kd = 4.4 nM 8.36 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
RNA-directed RNA polymerase Kd = 4.4 nM 8.36 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
RNA-directed RNA polymerase Kd = 5.2 nM 8.28 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
RNA-directed RNA polymerase Kd = 5.9 nM 8.23 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
Unchecked Kd = 6.1 nM 8.21 Binding affinity to Hepatitis C virus genotype 3a NS5B by surface plasmon resona... 24144360
RNA-directed RNA polymerase Kd = 6.3 nM 8.2 Surface Plasmon Resonance (SPR)-Based Assay: All measurements were performed on ... -
Unchecked Kd = 7.3 nM 8.14 Binding affinity to Hepatitis C virus genotype 1a NS5B by surface plasmon resona... 24144360
Unchecked Kd = 21.0 nM 7.68 Binding affinity to Hepatitis C virus genotype 5a NS5B by surface plasmon resona... 24144360
Hepatitis C virus EC50 = 27.0 nM 7.57 Antiviral activity against Hepatitis C virus genotype 1b infected in human HuH7 ... 24144360
Unchecked Kd = 30.0 nM 7.52 Binding affinity to Hepatitis C virus genotype 6a NS5B by surface plasmon resona... 24144360
Unchecked IC50 = 34.0 nM 7.47 Inhibition of His6-tagged Hepatitis C virus Con 1b NS5B delta21 RNA dependent RN... 24144360
RNA-directed RNA polymerase IC50 = 38.0 nM 7.42 Primer-Dependent Transcription Assay: IC50 con1b were determined according to th... -
Hepatitis C virus EC50 = 48.0 nM 7.32 Antiviral activity against Hepatitis C virus genotype 1a infected in human HuH7 ... 24144360
Hepatitis C virus EC50 = 51.0 nM 7.29 Antiviral activity against wild-type Hepatitis C virus Con 1b infected in human ... 24144360

Literature References

PubMed DOI Target Context # Activities
24144360 10.1021/jm401396p Hepatitis C virus 34
24144360 10.1021/jm401396p Homo sapiens 17
24144360 10.1021/jm401396p Unchecked 14
22633687 10.1016/j.bmcl.2012.04.113 Canis familiaris 5
24144360 10.1021/jm401396p Canis familiaris 5
22633687 10.1016/j.bmcl.2012.04.113 Rattus norvegicus 4
24144360 10.1021/jm401396p Rattus norvegicus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22633687 10.1016/j.bmcl.2012.04.113 Liver microsomes 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24144360 10.1021/jm401396p Caco-2 1
24144360 10.1021/jm401396p Nucleic Acid 1
24144360 10.1021/jm401396p MRC5 1
24144360 10.1021/jm401396p HepG2 1
24144360 10.1021/jm401396p ADMET 1
22633687 10.1016/j.bmcl.2012.04.113 Hepatitis C virus 1
22633687 10.1016/j.bmcl.2012.04.113 ADMET 1
22633687 10.1016/j.bmcl.2012.04.113 Nucleic Acid 1
22633687 10.1016/j.bmcl.2012.04.113 Liver 1

Data from ChEMBL 36 via Core Engine