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Compound Detail

CHEMBL5779998

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CC(C)CNC(=O)C(c1cccnc1)N(C(=O)c1c[nH]cn1)c1ccc(C(C)(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5779998
Phase Preclinical
Structure Type MOL
InChI Key QTDZFEGNRMQLPT-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
4.26
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N5O2
MW 433.56
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.32

Activity Summary

IC50 9 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.8 5.1463 1600.0 8
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1600.0 nM 5.8 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 4600.0 nM 5.34 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 5800.0 nM 5.24 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 5800.0 nM 5.24 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Replicase polyprotein 1ab IC50 = 5900.0 nM 5.23 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 10500.0 nM 4.98 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 12400.0 nM 4.91 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 13500.0 nM 4.87 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 16200.0 nM 4.79 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Data from ChEMBL 36 via Core Engine