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Compound Detail

CHEMBL5827127

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Cc1c(-c2[nH]c3ccc(N4CCC(N(C)C5CCOCC5)CC4)nc3c2C(C)C)cn2ncnc2c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5827127
Phase Preclinical
Structure Type MOL
InChI Key PRAZLMDJNCSSDA-UHFFFAOYSA-N
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
5.09
ALogP
7
HBA
1
HBD
74.6
PSA (Ų)
0.41
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39N7O
MW 501.68
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.09

Activity Summary

IC50 9 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 8
CHEMBL5805
 IC50 9.41 9.41 0.4 3
Toll-like receptor 7
CHEMBL5936
 IC50 8.68 8.68 2.1 3
Toll-like receptor 9
CHEMBL5804
 IC50 5.48 5.48 3340.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 8 IC50 = 0.39 nM 9.41 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.39 nM 9.41 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 8 IC50 = 0.39 nM 9.41 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 7 IC50 = 2.1 nM 8.68 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 2.1 nM 8.68 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 7 IC50 = 2.1 nM 8.68 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -
Toll-like receptor 9 IC50 = 3340.0 nM 5.48 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 3340.0 nM 5.48 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue-cells (Invivogen) overexpressing h... -
Toll-like receptor 9 IC50 = 3340.0 nM 5.48 TLR7/8/9 Inhibition Reporter Assays: HEK-Blue™-cells (Invivogen) overexpressing ... -

Data from ChEMBL 36 via Core Engine