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Compound Detail

CHEMBL310208

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3OC1CC(Cl)C(N=[N+]=[N-])C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310208
Phase Preclinical
Structure Type MOL
InChI Key JZQXICSUCKKSCL-JYZNYWJRSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

572.0
MW (Da)
3.63
ALogP
10
HBA
3
HBD
188.3
PSA (Ų)
0.13
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26ClN3O9
MW 571.97
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 1.58

Activity Summary

IC50 3 meas. best 5.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.86 5.86 1370.0 1
KB 3-1
CHEMBL614590
 IC50 5.79 5.79 1610.0 1
KB
CHEMBL398
 IC50 5.56 5.56 2760.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 1370.0 nM 5.86 In vitro cytotoxicity using murine leukemia L1210 cells from american type cultu... -
KB 3-1 IC50 = 1610.0 nM 5.79 In vitro cytotoxicity using human epidermoid carcinoma (KB-3-1) cells -
KB IC50 = 2760.0 nM 5.56 In vitro cytotoxicity using human epidermoid carcinoma (KB-A1) cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00457-X L1210 1
- 10.1016/0960-894X(96)00457-X KB 3-1 1
- 10.1016/0960-894X(96)00457-X KB 1
- 10.1016/0960-894X(96)00457-X Unchecked 1

Data from ChEMBL 36 via Core Engine