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Compound Detail

CHEMBL5978029

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CNC1CCN(c2ccc3[nH]c(-c4cn5ncnc5c(C)c4C)c(C(C)C)c3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5978029
Phase Preclinical
Structure Type MOL
InChI Key IKMLEARVURWABL-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

417.6
MW (Da)
4.20
ALogP
6
HBA
2
HBD
74.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N7
MW 417.56
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.01

Activity Summary

IC50 9 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 8
CHEMBL5805
 IC50 9.32 9.32 0.5 3
Toll-like receptor 7
CHEMBL5936
 IC50 9.25 9.25 0.6 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.15 5.15 7020.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 8 IC50 = 0.48 nM 9.32 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.48 nM 9.32 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.48 nM 9.32 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 7 IC50 = 0.56 nM 9.25 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.56 nM 9.25 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.56 nM 9.25 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 7020.0 nM 5.15 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 7020.0 nM 5.15 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 7020.0 nM 5.15 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine