Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL278828

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3OC1CC(N2CCOCC2C#N)C(O)C(C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278828
Phase Preclinical
Structure Type MOL
InChI Key YIMDLWDNDGKDTJ-WJRCOUIISA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

638.6
MW (Da)
0.27
ALogP
14
HBA
5
HBD
216.3
PSA (Ų)
0.23
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H34N2O12
MW 638.63
Aromatic Rings 2
Heavy Atoms 46
NP-Likeness 1.37

Activity Summary

IC50 4 meas. best 9.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388/ADR
CHEMBL614218
 IC50 9.8 9.6133 0.2 3
P388/S
CHEMBL614220
 IC50 9.8 9.8 0.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388/S IC50 = 0.16 nM 9.8 Compound was evaluated for the growth inhibition of P388/S cells. 3761328
P388/ADR IC50 = 0.16 nM 9.8 Compound was evaluated for the growth inhibition of P388/s cells. 3761325
P388/ADR IC50 = 0.3 nM 9.52 Compound was evaluated for the growth inhibition of P388/ADR Cells 3761328
P388/ADR IC50 = 0.3 nM 9.52 Compound was evaluated for the growth inhibition of P388/ADR cells. 3761325

Literature References

PubMed DOI Target Context # Activities
3761328 10.1021/jm00160a057 ADMET 10
3806572 10.1021/jm00157a019 Mus musculus 4
3806572 10.1021/jm00157a019 No relevant target 4
3761328 10.1021/jm00160a057 No relevant target 4
3761325 10.1021/jm00160a047 ADMET 4
3761328 10.1021/jm00160a057 Mus musculus 2
3761328 10.1021/jm00160a057 L1210 2
3806572 10.1021/jm00157a019 L1210 2
3761325 10.1021/jm00160a047 P388/ADR 2
3761325 10.1021/jm00160a047 P388 2
3761325 10.1021/jm00160a047 L1210 2
3761328 10.1021/jm00160a057 P388/S 1
3761325 10.1021/jm00160a047 Unchecked 1
3761325 10.1021/jm00160a047 No relevant target 1
3761328 10.1021/jm00160a057 Unchecked 1
3761328 10.1021/jm00160a057 P388/ADR 1
3806572 10.1021/jm00157a019 ADMET 1

Data from ChEMBL 36 via Core Engine