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Compound Detail

CHEMBL271068

ROSABULIN
🧪 Phase II
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🧪 Phase II
Cc1cc(NC(=O)C(=O)c2cc(Cc3ccc(C#N)cc3)n3ccccc23)sn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL271068
Name ROSABULIN
Phase Phase II
Structure Type MOL
InChI Key IZZYUABKZYIINT-UHFFFAOYSA-N

Known Names

Rosabulin Rosabulina Rosabuline STA-5312
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
4
Known Names
3
Indications

Molecular Properties

400.5
MW (Da)
3.99
ALogP
6
HBA
1
HBD
87.3
PSA (Ų)
0.41
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -bulin
USAN Year 2005

Extended Properties

Molecular Formula C22H16N4O2S
MW 400.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.46

Indications

Leukemia Lymphoma Neoplasms

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 8.0 7.575 10.0 4
P388
CHEMBL389
 IC50 8.0 8.0 10.0 1
HL-60
CHEMBL383
 IC50 7.3 7.3 50.0 1
DU-145
CHEMBL613508
 IC50 7.3 7.3 50.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 10.0 nM 8.0 Cytotoxicity against human MESSA cells after 72 hrs by MTT assay 18308566
P388 IC50 = 10.0 nM 8.0 Cytotoxicity against mouse P388 cells after 72 hrs by MTT assay 18308566
NON-PROTEIN TARGET IC50 = 20.0 nM 7.7 Cytotoxicity against human HL60/TX1000 cells after 72 hrs by MTT assay 18308566
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human MDA435 cells after 72 hrs by MTT assay 18308566
HL-60 IC50 = 50.0 nM 7.3 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 18308566
DU-145 IC50 = 50.0 nM 7.3 Cytotoxicity against human DU145 cells after 72 hrs by MTT assay 18308566
NON-PROTEIN TARGET IC50 = 50.0 nM 7.3 Cytotoxicity against human MESSA/DX5 cells after 72 hrs by MTT assay 18308566

Literature References

PubMed DOI Target Context # Activities
18308566 10.1016/j.bmcl.2008.02.029 NON-PROTEIN TARGET 4
18308566 10.1016/j.bmcl.2008.02.029 HL-60 1
18308566 10.1016/j.bmcl.2008.02.029 P388 1
18308566 10.1016/j.bmcl.2008.02.029 DU-145 1

Data from ChEMBL 36 via Core Engine