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Compound Detail

CHEMBL5974599

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CC(C)c1c(-c2cc(OCCO)c3ncnn3c2)[nH]c2ccc(C3CCN(C4COC4)CC3)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5974599
Phase Preclinical
Structure Type MOL
InChI Key JSCKEQGYHZPKAG-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
3.95
ALogP
7
HBA
2
HBD
87.9
PSA (Ų)
0.42
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O3
MW 475.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.32

Activity Summary

IC50 12 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 8
CHEMBL5805
 IC50 8.15 7.96 7.0 4
Toll-like receptor 7
CHEMBL5936
 IC50 7.98 7.725 10.5 4
Toll-like receptor 9
CHEMBL5804
 IC50 6.18 5.585 653.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 8 IC50 = 7.0 nM 8.15 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 7.0 nM 8.15 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 7 IC50 = 10.5 nM 7.98 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 10.5 nM 7.98 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 17.0 nM 7.77 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 17.0 nM 7.77 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 7 IC50 = 33.7 nM 7.47 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 33.7 nM 7.47 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 653.0 nM 6.18 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 653.0 nM 6.18 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 10201.0 nM 4.99 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 10201.0 nM 4.99 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -

Data from ChEMBL 36 via Core Engine