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Compound Detail

CHEMBL311371

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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(NC(=O)C(F)(F)F)C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL311371
Phase Preclinical
Structure Type MOL
InChI Key QDTGUGIRTVEUOR-WBKQXHNWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

642.0
MW (Da)
3.00
ALogP
10
HBA
4
HBD
168.7
PSA (Ų)
0.24
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 C29H27ClF3NO10
MW 641.98
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 1.19

Activity Summary

IC50 3 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.3 6.3 500.0 1
KB 3-1
CHEMBL614590
 IC50 6.26 6.26 550.0 1
KB
CHEMBL398
 IC50 5.42 5.42 3790.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 500.0 nM 6.3 In vitro cytotoxicity using murine leukemia L1210 cells from american type cultu... -
KB 3-1 IC50 = 550.0 nM 6.26 In vitro cytotoxicity using human epidermoid carcinoma (KB-3-1) cells -
KB IC50 = 3790.0 nM 5.42 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