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Compound Detail

CHEMBL5759328

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CC(C)c1c(-c2cn(C)c3ncccc23)[nH]c2ccc(CCC3CN(C(=O)CN(C)C)C3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5759328
Phase Preclinical
Structure Type MOL
InChI Key UHFJXIQTZVGFKZ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.19
ALogP
5
HBA
1
HBD
70.0
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H34N6O
MW 458.61
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 8.05 8.05 8.9 3
Toll-like receptor 8
CHEMBL5805
 IC50 7.8 7.8 16.0 3
Toll-like receptor 9
CHEMBL5804
 IC50 6.49 6.49 326.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 IC50 = 8.9 nM 8.05 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 8.9 nM 8.05 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 8.9 nM 8.05 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 8 IC50 = 16.0 nM 7.8 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 16.0 nM 7.8 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 16.0 nM 7.8 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 326.0 nM 6.49 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 326.0 nM 6.49 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 326.0 nM 6.49 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine