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Compound Detail

CHEMBL5201891

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Cc1cc(-c2[nH]c3ccc(C4CCNCC4)cc3c2C(C)C)cc(C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201891
Phase Preclinical
Structure Type MOL
InChI Key XSXCQWXAFRASGU-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
10
PK Parameters
8
Publications
0
Known Names

Molecular Properties

347.5
MW (Da)
5.44
ALogP
2
HBA
2
HBD
40.7
PSA (Ų)
0.66
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3
MW 347.51
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.05

Activity Summary

IC50 12 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Toll-like receptor 7
CHEMBL6085
 IC50 9.52 9.52 0.3 1
Toll-like receptor 7
CHEMBL5936
 IC50 9.15 9.0375 0.7 4
Toll-like receptor 8
CHEMBL5805
 IC50 8.49 8.4533 3.2 3
Toll-like receptor 9
CHEMBL5804
 IC50 6.52 6.2325 302.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 550.11 ng.hr.mL-1 Mus musculus
AUC 963.65 ng.hr.mL-1 Mus musculus
CL 146.0 mL.min-1.kg-1 Mus musculus
Cmax 255.0 nM Mus musculus
F 58.0 % Mus musculus
Fu 0.09 - Homo sapiens
Fu 0.11 - Rattus norvegicus
Fu 0.05 - Mus musculus
T1/2 9.0 hr Mus musculus
Tmax 5.0 hr Mus musculus

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 Antagonist activity at gardiquimod stimulated TRL7 in mouse whole blood assessed... 35586440
Toll-like receptor 7 IC50 = 0.7 nM 9.15 Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293... 35586440
Toll-like receptor 7 IC50 = 0.7 nM 9.15 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... -
Toll-like receptor 7 IC50 = 1.0 nM 9.0 Antagonist activity at gardiquimod stimulated TRL7 in human PBMC cells assessed ... 35586440
Toll-like receptor 7 IC50 = 1.4 nM 8.85 Antagonist activity at gardiquimod stimulated TRL7 in human whole blood assessed... 35586440
Toll-like receptor 8 IC50 = 3.2 nM 8.49 Antagonist activity at R848 stimulated human TRL8 overexpressed in HEK293 cells ... 35586440
Toll-like receptor 8 IC50 = 3.2 nM 8.49 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... -
Toll-like receptor 8 IC50 = 4.2 nM 8.38 Antagonist activity at R848 stimulated TRL8 in human whole blood assessed as inh... 35586440
Toll-like receptor 9 IC50 = 302.0 nM 6.52 Inhibition Reporter Assay: HEK-Blue-cells (Invivogen) overexpressing human TLR7,... -
Toll-like receptor 9 IC50 = 350.0 nM 6.46 Antagonist activity at ODN2006 stimulated human TRL9 overexpressed in HEK293 cel... 35586440
Toll-like receptor 9 IC50 = 560.0 nM 6.25 Antagonist activity at ODN-2216 stimulated TLR9 in human PBMC cells assessed as ... 35586440
Toll-like receptor 9 IC50 = 2000.0 nM 5.7 Antagonist activity at ODN-2216 stimulated TLR9 in human whole blood assessed as... 35586440

Literature References

PubMed DOI Target Context # Activities
35586440 10.1021/acsmedchemlett.2c00049 ADMET 18
35586440 10.1021/acsmedchemlett.2c00049 Mus musculus 15
35586440 10.1021/acsmedchemlett.2c00049 Unchecked 10
35586440 10.1021/acsmedchemlett.2c00049 Toll-like receptor 7 4
35586440 10.1021/acsmedchemlett.2c00049 Toll-like receptor 9 4
35586440 10.1021/acsmedchemlett.2c00049 Toll-like receptor 8 2
35586440 10.1021/acsmedchemlett.2c00049 Toll-like receptor 3 1
35586440 10.1021/acsmedchemlett.2c00049 Toll-like receptor 4 1

Data from ChEMBL 36 via Core Engine