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Compound Detail

CHEMBL5971428

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CC(C)(C)OC(=O)CNC(=O)C(c1ccsc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(NC(=O)C2CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5971428
Phase Preclinical
Structure Type MOL
InChI Key JGDZVBCZHOGHIW-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

588.7
MW (Da)
4.07
ALogP
9
HBA
2
HBD
135.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6O5S
MW 588.69
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -2.20

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.7 5.2814 2000.0 7
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.2 5.2 6300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2000.0 nM 5.7 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 2100.0 nM 5.68 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 4500.0 nM 5.35 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Replicase polyprotein 1ab IC50 = 6300.0 nM 5.2 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 6500.0 nM 5.19 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 8700.0 nM 5.06 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 8700.0 nM 5.06 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 11700.0 nM 4.93 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Data from ChEMBL 36 via Core Engine