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Compound Detail

CHEMBL5804883

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Cc1cc(-c2[nH]c3ccc(C4CCNCC4)nc3c2C(C)C)cn2ncnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5804883
Phase Preclinical
Structure Type MOL
InChI Key YLWJEZJZMYJBEX-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.17
ALogP
5
HBA
2
HBD
70.9
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26N6
MW 374.49
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.71

Activity Summary

IC50 9 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 9.66 9.66 0.2 3
Toll-like receptor 8
CHEMBL5805
 IC50 8.72 8.72 1.9 3
Toll-like receptor 9
CHEMBL5804
 IC50 6.81 6.81 155.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 IC50 = 0.22 nM 9.66 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.22 nM 9.66 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 0.22 nM 9.66 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 8 IC50 = 1.9 nM 8.72 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 1.9 nM 8.72 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 1.9 nM 8.72 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 155.0 nM 6.81 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 155.0 nM 6.81 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 155.0 nM 6.81 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine