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Compound Detail

CHEMBL5769353

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COc1cc(-c2[nH]c3ccc(C4CCN(C5CCOC(C)(C)C5)CC4)cc3c2C(C)C)cn2ncnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5769353
Phase Preclinical
Structure Type MOL
InChI Key PLJIMONNNIWKDC-UHFFFAOYSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
6.15
ALogP
6
HBA
1
HBD
67.7
PSA (Ų)
0.36
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39N5O2
MW 501.68
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.31

Activity Summary

IC50 18 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 9.4 9.0533 0.4 6
Toll-like receptor 8
CHEMBL5805
 IC50 8.74 8.5133 1.8 6
Toll-like receptor 9
CHEMBL5804
 IC50 5.95 5.6867 1133.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 IC50 = 0.4 nM 9.4 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 7 IC50 = 0.4 nM 9.4 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 0.8 nM 9.1 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 0.8 nM 9.1 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 1.8 nM 8.74 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 1.8 nM 8.74 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 7 IC50 = 2.2 nM 8.66 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 2.2 nM 8.66 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 2.6 nM 8.59 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 2.6 nM 8.59 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 6.2 nM 8.21 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 6.2 nM 8.21 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 1133.0 nM 5.95 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1133.0 nM 5.95 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 1234.0 nM 5.91 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1234.0 nM 5.91 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 6348.0 nM 5.2 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 6348.0 nM 5.2 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -

Data from ChEMBL 36 via Core Engine