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Compound Detail

CHEMBL5938413

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Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CCCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5938413
Phase Preclinical
Structure Type MOL
InChI Key JRDURUFMDWZWEY-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

500.6
MW (Da)
3.76
ALogP
7
HBA
1
HBD
85.7
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36N8O
MW 500.65
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.47

Activity Summary

IC50 9 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 8
CHEMBL5805
 IC50 9.31 9.31 0.5 3
Toll-like receptor 7
CHEMBL5936
 IC50 8.82 8.82 1.5 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.09 5.09 8201.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 8 IC50 = 0.49 nM 9.31 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.49 nM 9.31 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.49 nM 9.31 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 7 IC50 = 1.5 nM 8.82 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 1.5 nM 8.82 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 1.5 nM 8.82 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 8201.0 nM 5.09 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 8201.0 nM 5.09 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 8201.0 nM 5.09 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine