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Compound Detail

CHEMBL5833461

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CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NC2CCCC2)c2cccnc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5833461
Phase Preclinical
Structure Type MOL
InChI Key GYSUWMLOWVCSQJ-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
4.55
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 C26H31N5O2
MW 445.57
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.38

Activity Summary

IC50 9 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.16 5.4513 700.0 8
Replicase polyprotein 1ab
CHEMBL5118
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 700.0 nM 6.16 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Replicase polyprotein 1ab IC50 = 1700.0 nM 5.77 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 1900.0 nM 5.72 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 2500.0 nM 5.6 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 3400.0 nM 5.47 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 6300.0 nM 5.2 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 6400.0 nM 5.19 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 6900.0 nM 5.16 IC50 Determination: The inhibitor library was first screened for inhibition of e... -
Unchecked IC50 = 7700.0 nM 5.11 IC50 Determination: The inhibitor library was first screened for inhibition of e... -

Data from ChEMBL 36 via Core Engine