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Compound Detail

CHEMBL540660

DISCORHABDIN D
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O=C([O-])C(F)(F)F.O=C1C2=C3C4=[N+](CCc5c[nH]c1c54)[C@H]1C[C@@]34C[C@@H](N2)SC4=CC1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540660
Name DISCORHABDIN D
Phase Preclinical
Structure Type MOL
InChI Key YMKMUPNCQGYYIV-TYLCVAKFSA-N
Parent Compound CHEMBL516335
Active Moiety CHEMBL516335
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
1.11
ALogP
4
HBA
2
HBD
65.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14F3N3O4S
MW 449.41
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 3.27

Activity Summary

IC50 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 6.22 6.22 595.0 1
P388
CHEMBL389
 IC50 5.8 5.8 1600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 595.0 nM 6.22 Cytotoxicity against human HCT116 cells after 72 hrs by MTS assay 15332840
P388 IC50 = 1600.0 nM 5.8 Cytotoxicity against mouse P388 cells 16378380

Literature References

PubMed DOI Target Context # Activities
16378380 10.1021/np050333f P388 1
15332840 10.1021/np034084b HCT-116 1

Data from ChEMBL 36 via Core Engine