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Compound Detail

CHEMBL4455126

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COc1ccc(/C=C/C(C)=N/Nc2nc(-c3ccc(N)cc3)cs2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455126
Phase Preclinical
Structure Type MOL
InChI Key WLLLECPCCCSXJB-BAQHSMLZSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.5
MW (Da)
4.91
ALogP
7
HBA
2
HBD
81.8
PSA (Ų)
0.34
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2S
MW 394.50
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 8 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium tuberculosis
CHEMBL360
 IC50 7.2 6.4043 63.0 7
THP-1
CHEMBL614245
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium tuberculosis IC50 = 63.0 nM 7.2 Antitubercular activity against oxygen-deprived Mycobacterium tuberculosis H37Rv... 27437078
Mycobacterium tuberculosis IC50 = 97.0 nM 7.01 Antitubercular activity against oxygen-deprived Mycobacterium tuberculosis H37Rv... 27437078
Mycobacterium tuberculosis IC50 = 380.0 nM 6.42 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 540.0 nM 6.27 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R1 harborin... 27437078
Mycobacterium tuberculosis IC50 = 680.0 nM 6.17 Antitubercular activity against Mycobacterium tuberculosis H37Rv INH-R1 harborin... 27437078
Mycobacterium tuberculosis IC50 = 760.0 nM 6.12 Antitubercular activity against Mycobacterium tuberculosis H37Rv RIF-R2 ATCC 358... 27437078
Mycobacterium tuberculosis IC50 = 2300.0 nM 5.64 Antitubercular activity against Mycobacterium tuberculosis H37Rv FQ-R1 harboring... 27437078
THP-1 IC50 = 11000.0 nM 4.96 Cytotoxicity in differentiated human THP1 cells assessed as reduction in cell vi... 27437078

Literature References

PubMed DOI Target Context # Activities
27437078 10.1021/acsmedchemlett.6b00088 Mycobacterium tuberculosis 22
27437078 10.1021/acsmedchemlett.6b00088 THP-1 1
27437078 10.1021/acsmedchemlett.6b00088 Mycobacterium avium 1

Data from ChEMBL 36 via Core Engine