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Compound Detail

CHEMBL509849

DISCORHABDIN C
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O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C2=NCCc3c[nH]c(c32)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL509849
Name DISCORHABDIN C
Phase Preclinical
Structure Type MOL
InChI Key IWHQWCUADMOONN-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

463.1
MW (Da)
2.93
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C18H13Br2N3O2
MW 463.13
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 2.37

Activity Summary

IC50 8 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mycobacterium intracellulare
CHEMBL612640
 IC50 6.89 6.89 130.0 1
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.625 2000.0 2
Vero
CHEMBL391
 IC50 5.55 5.55 2800.0 1
Staphylococcus aureus
CHEMBL352
 IC50 5.5 5.5 3200.0 1
Mycobacterium tuberculosis
CHEMBL360
 IC50 5.17 5.17 6800.0 1
K562
CHEMBL385
 IC50 4.6 4.6 25200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mycobacterium intracellulare IC50 = 130.0 nM 6.89 Antibacterial activity against Mycobacterium intracellular by after 4 days alama... 20337497
Plasmodium falciparum IC50 = 2000.0 nM 5.7 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass... 20337497
Plasmodium falciparum IC50 = 2800.0 nM 5.55 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum D6 ass... 20337497
Vero IC50 = 2800.0 nM 5.55 Cytotoxicity against african green monkey Vero cells by neutral red assay 20337497
Staphylococcus aureus IC50 = 3200.0 nM 5.5 Antibacterial activity against methicillin-resistant Staphylococcus aureus by mo... 20337497
Mycobacterium tuberculosis IC50 = 6800.0 nM 5.17 Antituberculosis activity against Mycobacterium tuberculosis H37Rv after 4 days ... 20337497
K562 IC50 = 25200.0 nM 4.6 Cytotoxicity against human K562 cells assessed as viable cells after 72 hrs by M... 20055495

Literature References

PubMed DOI Target Context # Activities
20337497 10.1021/np900281r Staphylococcus aureus 2
19916528 10.1021/np900287e Neuropeptide Y receptor type 1 2
19916528 10.1021/np900287e Endothelin-1 receptor 2
20337497 10.1021/np900281r Mycobacterium tuberculosis 2
20337497 10.1021/np900281r Mycobacterium intracellulare 2
20337497 10.1021/np900281r Unchecked 2
20337497 10.1021/np900281r Plasmodium falciparum 2
20337497 10.1021/np900281r ADMET 1
20337497 10.1021/np900281r Vero 1
20337497 10.1021/np900281r Hepatitis C virus 1
16439119 10.1016/j.bmcl.2005.12.081 P388 1
9917313 10.1021/np980293y Caspase-3 1
9917313 10.1021/np980293y Unchecked 1
20055495 10.1021/np9005629 K562 1
20055495 10.1021/np9005629 Salmonella enterica 1
20055495 10.1021/np9005629 Proteus vulgaris 1
38291771 10.1021/acs.jnatprod.3c01113 Panel NCI-60 (60 carcinoma cell lines) 1
20055495 10.1021/np9005629 Staphylococcus aureus 1
20055495 10.1021/np9005629 Micrococcus luteus 1
16439119 10.1016/j.bmcl.2005.12.081 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine