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Compound Detail

CHEMBL5086239

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c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5086239
Phase Preclinical
Structure Type MOL
InChI Key JSRSTHPRYBNVDX-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
5.21
ALogP
6
HBA
1
HBD
70.8
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5OS
MW 415.52
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.32

Activity Summary

IC50 9 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.66 7.5225 22.0 4
Cytochrome P450 2D6
CHEMBL289
 IC50 6.35 6.35 450.0 1
Cytochrome P450 2C8
CHEMBL3721
 IC50 6.23 6.23 590.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 6.07 6.07 860.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.75 5.75 1800.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.37 5.37 4300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1000000000.0 ng.hr.mL-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 0.09 kg/L Rattus norvegicus
F 80.0 % Rattus norvegicus
Fu 0.0059 - Mus musculus
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 22.0 nM 7.66 Inhibition of rat electron transport chain complex 1 assessed as reduction in ce... 35300083
Unchecked IC50 = 26.0 nM 7.58 Inhibition of mouse electron transport chain complex 1 assessed as reduction in ... 35300083
Unchecked IC50 = 37.0 nM 7.43 Inhibition of dog electron transport chain complex 1 assessed as reduction in ce... 35300083
Unchecked IC50 = 38.0 nM 7.42 Inhibition of human electron transport chain complex 1 in human NCI-H1299 cells ... 35300083
Cytochrome P450 2D6 IC50 = 450.0 nM 6.35 Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substra... 35300083
Cytochrome P450 2C8 IC50 = 590.0 nM 6.23 Inhibition of CYP2C8 in human liver microsomes using amodiaquine as substrate by... 35300083
Cytochrome P450 3A4 IC50 = 860.0 nM 6.07 Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate by L... 35300083
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1800.0 nM 5.75 Inhibition of human ERG by patch-clamp assay 35300083
Cytochrome P450 2C9 IC50 = 4300.0 nM 5.37 Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate by ... 35300083

Literature References

PubMed DOI Target Context # Activities
35300083 10.1021/acsmedchemlett.1c00666 ADMET 10
35300083 10.1021/acsmedchemlett.1c00666 Unchecked 4
35300083 10.1021/acsmedchemlett.1c00666 No relevant target 2
35300083 10.1021/acsmedchemlett.1c00666 Cytochrome P450 1A2 1
35300083 10.1021/acsmedchemlett.1c00666 Cytochrome P450 2C8 1
35300083 10.1021/acsmedchemlett.1c00666 Cytochrome P450 2C9 1
35300083 10.1021/acsmedchemlett.1c00666 Cytochrome P450 2D6 1
35300083 10.1021/acsmedchemlett.1c00666 Cytochrome P450 3A4 1
35300083 10.1021/acsmedchemlett.1c00666 Nuclear receptor subfamily 1 group I member 2 1
35300083 10.1021/acsmedchemlett.1c00666 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine