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Compound Detail

CHEMBL5823621

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Cc1c(-c2[nH]c3ccc(C4CCN(C(=O)CN(C)C)CC4)nc3c2C(C)C)cn(C)c(=O)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5823621
Phase Preclinical
Structure Type MOL
InChI Key WXISSGWRJCQCNS-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

484.0
MW (Da)
4.28
ALogP
5
HBA
1
HBD
74.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H34ClN5O2
MW 484.04
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.81

Activity Summary

IC50 9 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 8.0 8.0 10.0 3
Toll-like receptor 8
CHEMBL5805
 IC50 7.24 7.24 57.0 3
Toll-like receptor 9
CHEMBL5804
 IC50 6.84 6.84 143.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 IC50 = 10.0 nM 8.0 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 10.0 nM 8.0 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 10.0 nM 8.0 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 8 IC50 = 57.0 nM 7.24 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 57.0 nM 7.24 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 57.0 nM 7.24 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 143.0 nM 6.84 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 143.0 nM 6.84 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 143.0 nM 6.84 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine