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Compound Detail

CHEMBL5873650

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Cc1cc(-c2[nH]c3ccc(C4CCN(C5CCOC5)CC4)cc3c2C(C)C)cn2ncnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5873650
Phase Preclinical
Structure Type MOL
InChI Key FCEODCFOUYXZGH-UHFFFAOYSA-N
3
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
5.28
ALogP
5
HBA
1
HBD
58.5
PSA (Ų)
0.47
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O
MW 443.60
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.60

Activity Summary

IC50 18 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 9.52 9.1633 0.3 6
Toll-like receptor 8
CHEMBL5805
 IC50 8.82 8.7933 1.5 6
Toll-like receptor 9
CHEMBL5804
 IC50 5.83 5.7867 1484.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Toll-like receptor 7 IC50 = 0.3 nM 9.52 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 7 IC50 = 0.3 nM 9.52 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
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 = 0.4 nM 9.4 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 1.5 nM 8.82 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 1.5 nM 8.82 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 1.5 nM 8.82 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 1.5 nM 8.82 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 1.8 nM 8.74 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 7 IC50 = 2.7 nM 8.57 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 2.7 nM 8.57 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 1484.0 nM 5.83 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1484.0 nM 5.83 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 1637.0 nM 5.79 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1637.0 nM 5.79 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 1836.0 nM 5.74 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1836.0 nM 5.74 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -

Data from ChEMBL 36 via Core Engine