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Compound Detail

CHEMBL1086886

1-DEBROMODISCORHABDIN B
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O=C1C=C[C@@]23C[C@@H](NC4=C2C2=NCCc5c[nH]c(c52)C4=O)SC3=C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1086886
Name 1-DEBROMODISCORHABDIN B
Phase Preclinical
Structure Type MOL
InChI Key XLFZHGPPKSMYOB-VOJFVSQTSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
1.89
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.76
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 C18H13N3O2S
MW 335.39
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 3.10

Activity Summary

IC50 2 meas. best 4.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 25000.0 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
15043433 10.1021/np0303761 NON-PROTEIN TARGET 2
15043433 10.1021/np0303761 LoVo 2
15043433 10.1021/np0303761 ADMET 1
20055495 10.1021/np9005629 Sortase A 1
20055495 10.1021/np9005629 Bacillus subtilis 1
20055495 10.1021/np9005629 Micrococcus luteus 1
20055495 10.1021/np9005629 Staphylococcus aureus 1
20055495 10.1021/np9005629 Escherichia coli 1
20055495 10.1021/np9005629 Proteus vulgaris 1
20055495 10.1021/np9005629 Salmonella enterica 1
20055495 10.1021/np9005629 K562 1
15043433 10.1021/np0303761 K562 1
15043433 10.1021/np0303761 HT-29 1
15043433 10.1021/np0303761 PANC-1 1
15043433 10.1021/np0303761 A549 1
15043433 10.1021/np0303761 SK-MEL-28 1
15043433 10.1021/np0303761 SK-BR-3 1
15043433 10.1021/np0303761 SK-OV-3 1
15043433 10.1021/np0303761 LNCaP 1
15043433 10.1021/np0303761 DU-145 1

Data from ChEMBL 36 via Core Engine