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Compound Detail

CHEMBL6043147

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NCc2ccccc2)c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6043147
Phase Preclinical
Structure Type MOL
InChI Key PNXLUAOLXVQEML-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.81
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.41
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H29N5O2
MW 467.57
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.39

Activity Summary

IC50 9 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.47 4.7225 3400.0 8
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.18 5.18 6600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 3400.0 nM 5.47 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Replicase polyprotein 1ab IC50 = 6600.0 nM 5.18 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 8000.0 nM 5.1 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 19000.0 nM 4.72 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 24800.0 nM 4.61 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 26400.0 nM 4.58 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 26100.0 nM 4.58 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 40400.0 nM 4.39 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 46500.0 nM 4.33 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Data from ChEMBL 36 via Core Engine