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Compound Detail

CHEMBL512683

CHETOSEMINUDIN B
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CS[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@](CO)(SC)N(C)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL512683
Name CHETOSEMINUDIN B
Phase Preclinical
Structure Type MOL
InChI Key CCPHAMSKHBDMDS-IRXDYDNUSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
1.41
ALogP
5
HBA
3
HBD
85.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O3S2
MW 379.51
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 1.34

Activity Summary

IC50 5 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.23 5.23 5900.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.62 4.62 24000.0 1
Mushroom tyrosinase
CHEMBL6066154
 IC50 4.5 4.5 31700.0 1
Mycothiol S-conjugate amidase
CHEMBL3703
 IC50 4.16 4.16 70000.0 1
Jurkat
CHEMBL397
 IC50 4.02 4.02 94900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei brucei IC50 = 5900.0 nM 5.23 Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... 20303767
NON-PROTEIN TARGET IC50 = 24000.0 nM 4.62 Immunosuppression of mouse spleen lymphocytes 20303767
Mushroom tyrosinase IC50 = 31700.0 nM 4.5 Inhibition of mushroom tyrosinase using L-Dopa as substrate preincubated for 10 ... 32342692
Mycothiol S-conjugate amidase IC50 = 70000.0 nM 4.16 Inhibition of Mycobacterium tuberculosis mycothiol-S-conjugate amidase 20303767
Jurkat IC50 = 94900.0 nM 4.02 Cytotoxicity against human Jurkat cells after 40 hrs bioluminescence assay 20303767

Literature References

PubMed DOI Target Context # Activities
14738397 10.1021/np0302201 NON-PROTEIN TARGET 2
20303767 10.1016/j.bmc.2010.02.034 Unchecked 2
20303767 10.1016/j.bmc.2010.02.034 Trypanosoma brucei brucei 1
20303767 10.1016/j.bmc.2010.02.034 Rhodesain 1
20303767 10.1016/j.bmc.2010.02.034 Jurkat 1
20303767 10.1016/j.bmc.2010.02.034 Mycothiol S-conjugate amidase 1
20303767 10.1016/j.bmc.2010.02.034 NON-PROTEIN TARGET 1
23079524 10.1016/j.bmcl.2012.08.115 HepG2 1
23079524 10.1016/j.bmcl.2012.08.115 NCI-H460 1
23079524 10.1016/j.bmcl.2012.08.115 MCF7 1
23079524 10.1016/j.bmcl.2012.08.115 SF-268 1
32342692 10.1021/acs.jnatprod.0c00046 Mushroom tyrosinase 1
32342692 10.1021/acs.jnatprod.0c00046 Unchecked 1

Data from ChEMBL 36 via Core Engine