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Compound Detail

CHEMBL5419663

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CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5419663
Phase Preclinical
Structure Type MOL
InChI Key PVTVUOZOPYPPBJ-FQEVSTJZSA-N
4
Targets
14
Activities
2
Assay Types
12
PK Parameters
18
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
2.70
ALogP
10
HBA
4
HBD
132.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N7O3
MW 483.62
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.63

Activity Summary

EC50 12 meas. best 10.05
IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Blood
CHEMBL613416
 EC50 10.05 9.22 0.1 5
Blood
CHEMBL613561
 EC50 9.89 9.462 0.1 5
Toll-like receptor 7
CHEMBL5936
 EC50 7.92 7.92 12.0 1
Toll-like receptor 7
CHEMBL5936
 IC50 7.92 7.92 12.0 1
Toll-like receptor 7
CHEMBL6085
 EC50 7.57 7.57 27.0 1
Toll-like receptor 7
CHEMBL6085
 IC50 7.57 7.57 27.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 36.27 ng.hr.mL-1 Mus musculus
AUC 88.5 ng.hr.mL-1 Mus musculus
AUC 53.68 ng.hr.mL-1 Mus musculus
CL 160.0 mL.min-1.kg-1 Mus musculus
CL 149.0 mL.min-1.kg-1 Mus musculus
Fu 0.5 - Homo sapiens
Fu 0.41 - Mus musculus
Fu 0.31 - Macaca fascicularis
T1/2 0.7167 hr Homo sapiens
T1/2 1.417 hr Mus musculus
T1/2 0.2667 hr Macaca fascicularis
T1/2 5.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Blood EC50 = 0.09 nM 10.05 Induction of MX1 secretion in human whole blood 38352830
Blood EC50 = 0.1 nM 10.0 Induction of IFIT1 secretion in human whole blood 38352830
Blood EC50 = 0.11 nM 9.96 Induction of IFIT3 secretion in human whole blood 38352830
Blood EC50 = 0.13 nM 9.89 Induction of IP-10 secretion in human whole blood 38352830
Blood EC50 = 0.13 nM 9.89 Induction of IFIT3 secretion in mouse whole blood 38352830
Blood EC50 = 0.18 nM 9.74 Induction of MX1 secretion in mouse whole blood 38352830
Blood EC50 = 0.19 nM 9.72 Induction of IFIT1 secretion in mouse whole blood 38352830
Blood EC50 = 0.32 nM 9.49 Induction of IP-10 secretion in mouse whole blood 38352830
Blood EC50 = 3.4 nM 8.47 Induction of TNF-alpha secretion in mouse whole blood 38352830
Toll-like receptor 7 EC50 = 12.0 nM 7.92 Agonist activity at human TLR7 in HEK-Blue hTLR7 cells harboring SEAP reporter t... 38352849
Toll-like receptor 7 IC50 = 12.0 nM 7.92 Agonist activity at human TLR7 in HEK-Blue hTLR7 cells incubated for 18 hrs by Q... 38352830
Toll-like receptor 7 EC50 = 27.0 nM 7.57 Agonist activity at mouse TLR7 38352849
Toll-like receptor 7 IC50 = 27.0 nM 7.57 Agonist activity at mouse TLR7 by SEAP reporter gene based assay 38352830
Blood EC50 = 631.0 nM 6.2 Induction of TNF-alpha secretion in human whole blood 38352830

Literature References

PubMed DOI Target Context # Activities
38352830 10.1021/acsmedchemlett.3c00455 ADMET 17
38352830 10.1021/acsmedchemlett.3c00455 Blood 10
38352849 10.1021/acsmedchemlett.3c00456 ADMET 6
38352830 10.1021/acsmedchemlett.3c00455 Unchecked 3
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 7 2
38352849 10.1021/acsmedchemlett.3c00456 Toll-like receptor 7 2
38352830 10.1021/acsmedchemlett.3c00455 CT26 2
38352849 10.1021/acsmedchemlett.3c00456 Toll-like receptor 8 1
38352830 10.1021/acsmedchemlett.3c00455 THP-1 1
38352830 10.1021/acsmedchemlett.3c00455 Jurkat 1
38352830 10.1021/acsmedchemlett.3c00455 Nuclear receptor subfamily 1 group I member 2 1
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 9 1
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 8 1
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 4 1
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 3 1
38352830 10.1021/acsmedchemlett.3c00455 Toll-like receptor 2 1
38352830 10.1021/acsmedchemlett.3c00455 T-cell 1
38352830 10.1021/acsmedchemlett.3c00455 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine