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Compound Detail

CHEMBL5797671

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COc1cc(-c2[nH]c3ccc(C4CCN(C5CCOC5)CC4)cc3c2C(C)C)cn2ncnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5797671
Phase Preclinical
Structure Type MOL
InChI Key CSPDBODGJLVKTG-UHFFFAOYSA-N
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.98
ALogP
6
HBA
1
HBD
67.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33N5O2
MW 459.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.47

Activity Summary

IC50 12 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL5936
 IC50 9.4 9.275 0.4 4
Toll-like receptor 8
CHEMBL5805
 IC50 8.89 8.815 1.3 4
Toll-like receptor 9
CHEMBL5804
 IC50 5.84 5.82 1451.0 4

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 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 7 IC50 = 0.7 nM 9.15 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 7 IC50 = 0.7 nM 9.15 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 8 IC50 = 1.3 nM 8.89 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 8 IC50 = 1.3 nM 8.89 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 9 IC50 = 1451.0 nM 5.84 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1451.0 nM 5.84 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -
Toll-like receptor 9 IC50 = 1565.0 nM 5.8 TLR7/8/9 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing hu... -
Toll-like receptor 9 IC50 = 1565.0 nM 5.8 Biological Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7, TLR8 or ... -

Data from ChEMBL 36 via Core Engine