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Compound Detail

CHEMBL4465428

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Cl.O=S(=O)(/C=C/c1ncccc1F)c1ccc(OCCCN2CCOCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465428
Phase Preclinical
Structure Type MOL
InChI Key AGAQGTBXHZGAGE-OHGISNTKSA-N
Parent Compound CHEMBL4597340
Active Moiety CHEMBL4597340
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

406.5
MW (Da)
2.77
ALogP
6
HBA
0
HBD
68.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24ClFN2O4S
MW 442.94
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.44

Activity Summary

EC50 2 meas. best 6.46
IC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nuclear factor erythroid 2-related factor 2
CHEMBL1075094
 EC50 6.46 6.46 346.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 45.3 % Rattus norvegicus
Tmax 0.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nuclear factor erythroid 2-related factor 2 EC50 = 346.0 nM 6.46 Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction... 30540174
Nuclear factor erythroid 2-related factor 2 EC50 = 346.0 nM 6.46 Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing ... 33387904

Literature References

PubMed DOI Target Context # Activities
30540174 10.1021/acs.jmedchem.8b01527 Nuclear factor erythroid 2-related factor 2 19
30540174 10.1021/acs.jmedchem.8b01527 ADMET 7
30540174 10.1021/acs.jmedchem.8b01527 Mus musculus 6
30540174 10.1021/acs.jmedchem.8b01527 No relevant target 4
30540174 10.1021/acs.jmedchem.8b01527 BV-2 3
33387904 10.1016/j.ejmech.2020.113103 ADMET 3
33387904 10.1016/j.ejmech.2020.113103 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2D6 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 3A4 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 1A2 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 2C9 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 2D6 1
33387904 10.1016/j.ejmech.2020.113103 Cytochrome P450 2C19 1
33387904 10.1016/j.ejmech.2020.113103 Nuclear factor erythroid 2-related factor 2 1
33387904 10.1016/j.ejmech.2020.113103 BV-2 1
30540174 10.1021/acs.jmedchem.8b01527 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2C19 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 3A4 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 1A2 1
30540174 10.1021/acs.jmedchem.8b01527 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine