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Compound Detail

CHEMBL5077683

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Cc1cc(C(=O)O)c2oc(CNC(=O)c3cnn4cccnc34)c(Cl)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077683
Phase Preclinical
Structure Type MOL
InChI Key PMGOIDPKQRWFDV-UHFFFAOYSA-N
3
Targets
16
Activities
2
Assay Types
18
PK Parameters
14
Publications
0
Known Names

Molecular Properties

384.8
MW (Da)
3.07
ALogP
6
HBA
2
HBD
109.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13ClN4O4
MW 384.78
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.34

Activity Summary

EC50 12 meas. best 5.23
IC50 4 meas. best 5.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.23 4.584 5900.0 10
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7600.0 1
Stimulator of interferon genes protein
CHEMBL4523311
 IC50 4.96 4.96 11000.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 4.96 4.755 11000.0 2
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 4.43 4.395 37000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5617.79 ng.hr.mL-1 Mus musculus
CL 2.98 mL.min-1.kg-1 Mus musculus
Fu 0.002 - Mus musculus
Fu 0.001 - Rattus norvegicus
Fu 0.001 - Homo sapiens
T1/2 3.49 hr Mus musculus
T1/2 2.0 hr Homo sapiens
T1/2 2.0 hr Mus musculus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Canis lupus familiaris
T1/2 1.5 hr Macaca fascicularis
T1/2 0.05 hr Homo sapiens
T1/2 0.1 hr Mus musculus
T1/2 0.05 hr Rattus norvegicus
T1/2 0.45 hr Canis lupus familiaris
T1/2 0.01667 hr Macaca fascicularis
T1/2 5.0 hr Homo sapiens
T1/2 0.7 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 5900.0 nM 5.23 Activation of STING pathway harboring WT/HAQ genotype in human PBMC cells assess... 35108011
Unchecked IC50 = 7600.0 nM 5.12 Inhibition of PDE3 (unknown origin) 35108011
Stimulator of interferon genes protein EC50 = 11000.0 nM 4.96 Activation of STING pathway harboring WT/HAQ genotype in human PBMC cells assess... 35108011
Stimulator of interferon genes protein IC50 = 11000.0 nM 4.96 Displacement of fluorescein-labelled probe from wild type mouse His-tagged STING... 35108011
Stimulator of interferon genes protein IC50 = 11000.0 nM 4.96 Displacement of fluorescein-labelled probe from human cytoplasmic domain of STIN... 35108011
Stimulator of interferon genes protein EC50 = 15000.0 nM 4.82 Activation of STING pathway harboring WT/WT genotype in human PBMC cells assesse... 35108011
Stimulator of interferon genes protein EC50 = 21000.0 nM 4.68 Activation of STING pathway harboring WT/R232H genotype in human PBMC cells asse... 35108011
Stimulator of interferon genes protein IC50 = 28000.0 nM 4.55 Displacement of fluorescein-labelled probe from wild type human His-tagged STING... 35108011
Stimulator of interferon genes protein EC50 = 32000.0 nM 4.5 Binding affinity to human STING G230A/R293Q double mutant cytoplasmic domain (15... 35108011
Stimulator of interferon genes protein EC50 = 34000.0 nM 4.47 Activation of STING pathway harboring WT/WT genotype in human PBMC cells assesse... 35108011
Stimulator of interferon genes protein EC50 = 35000.0 nM 4.46 Activation of STING pathway harboring WT/R232H genotype in human PBMC cells asse... 35108011
Stimulator of interferon genes protein EC50 = 37000.0 nM 4.43 Binding affinity to wild type mouse His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 44000.0 nM 4.36 Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter ... 35108011
Stimulator of interferon genes protein EC50 = 52000.0 nM 4.28 Binding affinity to wild type human His-tagged STING cytoplasmic domain (155 to ... 35108011
Stimulator of interferon genes protein EC50 = 57000.0 nM 4.24 Agonist activity at STING in human THP1 Dual cells assessed as IRF reporter acti... 35108011
Stimulator of interferon genes protein EC50 = 63000.0 nM 4.2 Agonist activity at STING in human THP1-Dual cells assessed as NF-kappaB reporte... 35108011

Literature References

PubMed DOI Target Context # Activities
35108011 10.1021/acs.jmedchem.1c01986 Stimulator of interferon genes protein 24
35108011 10.1021/acs.jmedchem.1c01986 ADMET 17
35108011 10.1021/acs.jmedchem.1c01986 Unchecked 9
35108011 10.1021/acs.jmedchem.1c01986 MC-38 6
35108011 10.1021/acs.jmedchem.1c01986 No relevant target 1
35108011 10.1021/acs.jmedchem.1c01986 Nuclear receptor subfamily 1 group I member 2 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 1
35108011 10.1021/acs.jmedchem.1c01986 UDP-glucuronosyltransferases (UGTs) 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 2C19 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 1A2 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 2C9 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 2D6 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 2C8 1
35108011 10.1021/acs.jmedchem.1c01986 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine