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Compound Detail

CHEMBL4434776

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COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434776
Phase Preclinical
Structure Type MOL
InChI Key APCLRHPWFCQIMG-UHFFFAOYSA-N
2
Targets
12
Activities
3
Assay Types
9
PK Parameters
14
Publications
0
Known Names

Molecular Properties

294.3
MW (Da)
2.97
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H14O5S
MW 294.33
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.53

Activity Summary

EC50 10 meas. best 5.76
IC50 1 meas. best 5.76
Kd 1 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Stimulator of interferon genes protein
CHEMBL4523377
 EC50 5.76 5.3578 1720.0 9
Stimulator of interferon genes protein
CHEMBL4523377
 IC50 5.76 5.76 1720.0 1
Stimulator of interferon genes protein
CHEMBL4523377
 Kd 4.75 4.75 18000.0 1
Stimulator of interferon genes protein
CHEMBL4523311
 EC50 4.46 4.46 34540.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 56800.0 ng.hr.mL-1 Rattus norvegicus
AUC 9800.0 ng.hr.mL-1 Rattus norvegicus
CL 15.17 mL.min-1.kg-1 Rattus norvegicus
CL 8.5 mL.min-1.kg-1 Rattus norvegicus
Cmax 79162.84 nM Rattus norvegicus
F 58.0 % Rattus norvegicus
Fu 0.0019 - Not specified
T1/2 1.65 hr Rattus norvegicus
T1/2 1.71 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Stimulator of interferon genes protein EC50 = 1720.0 nM 5.76 Displacement of [3H]-cGAMP from full length STING HAQ mutant in human THP1 cells... 31820978
Stimulator of interferon genes protein EC50 = 1720.0 nM 5.76 Binding affinity to STING HAQ variant (unknown origin) 35963129
Stimulator of interferon genes protein EC50 = 1720.0 nM 5.76 STING Biochemical [3H]cGAMP Competition Assay: The individual compounds describe... -
Stimulator of interferon genes protein IC50 = 1720.0 nM 5.76 Displacement of [3H]-cGAMP from full-length wild type human STING by filtration ... 37027512
Stimulator of interferon genes protein EC50 = 2480.0 nM 5.61 STING Biochemical [3H]cGAMP Competition Assay: The individual compounds describe... -
Stimulator of interferon genes protein EC50 = 3510.0 nM 5.46 Agonist activity at human STING in human THP1-Blue ISG cells incubated for 24 hr... 36808996
Stimulator of interferon genes protein EC50 = 8140.0 nM 5.09 Agonist activity at STING in human THP1-Dual cells assessed as ISG pathway activ... 35963129
Stimulator of interferon genes protein EC50 = 8300.0 nM 5.08 Agonist activity at human STING HAQ expressed in baculovirus infected Sf21 insec... 33470814
Stimulator of interferon genes protein EC50 = 8300.0 nM 5.08 Agonist activity at human STING HAQ mutant 35671593
Stimulator of interferon genes protein Kd = 18000.0 nM 4.75 Binding affinity to N-terminal His-tagged wild type human STING CTD (139 to 37 r... 38290426
Stimulator of interferon genes protein EC50 = 24000.0 nM 4.62 Agonist activity at wild type human STING expressed in baculovirus infected Sf21... 33470814
Stimulator of interferon genes protein EC50 = 34540.0 nM 4.46 Agonist activity at mouse STING in mouse RAW-Lucia ISG cells incubated for 24 hr... 36808996

Literature References

PubMed DOI Target Context # Activities
36069713 10.1021/acs.jmedchem.2c00634 ADMET 14
35963129 10.1016/j.ejmech.2022.114627 Stimulator of interferon genes protein 4
36069713 10.1021/acs.jmedchem.2c00634 Stimulator of interferon genes protein 4
36808996 10.1021/acs.jmedchem.2c01714 Stimulator of interferon genes protein 4
36069713 10.1021/acs.jmedchem.2c00634 No relevant target 3
31820978 10.1021/acs.jmedchem.9b01039 Stimulator of interferon genes protein 2
33470814 10.1021/acs.jmedchem.0c01900 Stimulator of interferon genes protein 2
36069713 10.1021/acs.jmedchem.2c00634 4T1 2
35671593 10.1016/j.ejmech.2022.114482 Stimulator of interferon genes protein 1
36069713 10.1021/acs.jmedchem.2c00634 Cytochrome P450 3A4 1
36069713 10.1021/acs.jmedchem.2c00634 Voltage-gated inwardly rectifying potassium channel KCNH2 1
36069713 10.1021/acs.jmedchem.2c00634 CT26 1
37027512 10.1021/acs.jmedchem.2c02046 Stimulator of interferon genes protein 1
38290426 10.1021/acs.jmedchem.3c02389 Stimulator of interferon genes protein 1

Data from ChEMBL 36 via Core Engine