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Compound Detail

CHEMBL5757661

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Cc1c(-c2[nH]c3ccc(C4CCC(N(CC#N)CCS(C)(=O)=O)CC4)nc3c2C(C)C)cn2ncnc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5757661
Phase Preclinical
Structure Type MOL
InChI Key QULWDJLVFMHVMQ-UHFFFAOYSA-N
3
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

547.7
MW (Da)
4.91
ALogP
8
HBA
1
HBD
120.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H37N7O2S
MW 547.73
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.14

Activity Summary

IC50 21 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 8
CHEMBL5805
 IC50 9.52 8.8086 0.3 7
Toll-like receptor 7
CHEMBL5936
 IC50 9.49 8.9186 0.3 7
Toll-like receptor 9
CHEMBL5804
 IC50 6.21 5.6214 622.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 8 IC50 = 0.3 nM 9.52 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.3 nM 9.52 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 8 IC50 = 0.3 nM 9.52 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.32 nM 9.49 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.32 nM 9.49 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.32 nM 9.49 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 8 IC50 = 0.79 nM 9.1 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.88 nM 9.06 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 5.0 nM 8.3 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 7 IC50 = 5.0 nM 8.3 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 5.0 nM 8.3 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 10.0 nM 8.0 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 10.0 nM 8.0 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 10.0 nM 8.0 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 622.0 nM 6.21 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 622.0 nM 6.21 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 622.0 nM 6.21 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 2063.0 nM 5.69 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 9840.0 nM 5.01 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 9840.0 nM 5.01 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -

Data from ChEMBL 36 via Core Engine