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Compound Detail

CHEMBL2369589

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2369589
Phase Preclinical
Structure Type MOL
InChI Key XKYQOVYBVHBDGP-XKQRCBBTSA-N
2
Targets
15
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

831.0
MW (Da)
-0.36
ALogP
11
HBA
11
HBD
323.8
PSA (Ų)
0.04
QED
3
Ro5 Violations
25
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H58N6O14S
MW 830.95
Aromatic Rings 0
Heavy Atoms 57
NP-Likeness 0.25

Activity Summary

Kd 12 meas. best 6.7
Ki 3 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NS3
CHEMBL1293269
 Ki 9.12 8.3633 0.8 3
Unchecked
CHEMBL612545
 Kd 6.7 5.4317 200.0 12

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NS3 Ki = 0.75 nM 9.12 Inhibitory activity against hepatitis C virus (HCV) NS3 protease (isolated domai... 11206459
NS3 Ki = 9.0 nM 8.05 Inhibition of HCV genotype-1a full length NS3 protease preincubated for 10 mins ... 29477077
NS3 Ki = 12.0 nM 7.92 Inhibitory activity against hepatitis C virus (HCV) NS3 protease (full-length) 11206459
Unchecked Kd = 200.0 nM 6.7 Inhibition of Hepatitis C virus genotype 1a full-length NS3 protease assessed as... 24512311
Unchecked Kd = 870.0 nM 6.06 Inhibition of Hepatitis C virus genotype 3a full-length NS3 protease assessed as... 24512311
Unchecked Kd = 1400.0 nM 5.85 Inhibition of Hepatitis C virus genotype 3a full-length NS3 protease assessed as... 24512311
Unchecked Kd = 2000.0 nM 5.7 Inhibition of Hepatitis C virus genotype 1b full-length NS3/NS4A protease assess... 24512311
Unchecked Kd = 3300.0 nM 5.48 Inhibition of Hepatitis C virus genotype 1b NS3 protease domain assessed as over... 24512311
Unchecked Kd = 3900.0 nM 5.41 Inhibition of Hepatitis C virus genotype 1a full-length NS3 protease assessed as... 24512311
Unchecked Kd = 5600.0 nM 5.25 Inhibition of Hepatitis C virus genotype 1b full-length NS3 protease assessed as... 24512311
Unchecked Kd = 5800.0 nM 5.24 Inhibition of Hepatitis C virus genotype 1b full-length NS3/NS4A protease assess... 24512311
Unchecked Kd = 7200.0 nM 5.14 Inhibition of Hepatitis C virus genotype 1b NS3 protease domain assessed as equi... 24512311
Unchecked Kd = 7200.0 nM 5.14 Inhibition of Hepatitis C virus genotype 1b full-length NS3 protease assessed as... 24512311
Unchecked Kd = 17000.0 nM 4.77 Inhibition of Hepatitis C virus genotype 1a full-length NS3/NS4A protease assess... 24512311
Unchecked Kd = 36000.0 nM 4.44 Inhibition of Hepatitis C virus genotype 1a full-length NS3/NS4A protease assess... 24512311

Literature References

PubMed DOI Target Context # Activities
24512311 10.1021/jm401690f Unchecked 12
29477077 10.1016/j.ejmech.2018.02.032 NS3 3
11206459 10.1016/s0960-894x(00)00625-9 NS3 2

Data from ChEMBL 36 via Core Engine