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Compound Detail

CHEMBL5749133

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CC(C)(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 CHEMBL5749133
Phase Preclinical
Structure Type MOL
InChI Key TXGGMHYJBVEOLO-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.6
MW (Da)
4.65
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N5O2
MW 447.58
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 9 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.85 5.195 1400.0 8
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 = 1400.0 nM 5.85 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 3600.0 nM 5.44 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 4200.0 nM 5.38 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 = 8200.0 nM 5.09 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 9000.0 nM 5.05 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 9100.0 nM 5.04 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 12500.0 nM 4.9 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 15600.0 nM 4.81 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Data from ChEMBL 36 via Core Engine