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Compound Detail

CHEMBL5974999

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COc1ccc(-c2[nH]c3ccc(C4CCN(C5CCN(CC(C)C)CC5)CC4)nc3c2C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5974999
Phase Preclinical
Structure Type MOL
InChI Key JLYGTZCGAYVQAZ-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
5.86
ALogP
5
HBA
1
HBD
53.6
PSA (Ų)
0.45
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N4O2
MW 490.69
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.68

Activity Summary

IC50 9 meas. best 7.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 9
CHEMBL5804
 IC50 7.43 7.43 37.0 3
Toll-like receptor 7
CHEMBL5936
 IC50 6.33 6.33 471.0 3
Toll-like receptor 8
CHEMBL5805
 IC50 5.39 5.39 4063.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 9 IC50 = 37.0 nM 7.43 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 37.0 nM 7.43 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 37.0 nM 7.43 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 7 IC50 = 471.0 nM 6.33 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 471.0 nM 6.33 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 471.0 nM 6.33 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 8 IC50 = 4063.0 nM 5.39 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 4063.0 nM 5.39 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 4063.0 nM 5.39 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine