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Compound Detail

CHEMBL5396875

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COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](O)[C@H](N)[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5396875
Phase Preclinical
Structure Type MOL
InChI Key DPWXJJCAARDEAI-TZSSRYMLSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

543.5
MW (Da)
0.00
ALogP
12
HBA
6
HBD
206.1
PSA (Ų)
0.24
QED
3
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO11
MW 543.53
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness 1.71

Activity Summary

IC50 3 meas. best 6.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.42 6.42 381.0 1
MEL-JUSO
CHEMBL1075501
 IC50 6.0 6.0 998.0 1
U2OS
CHEMBL615023
 IC50 5.95 5.95 1121.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 381.0 nM 6.42 Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via... 37561481
MEL-JUSO IC50 = 998.0 nM 6.0 Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue... 37561481
U2OS IC50 = 1121.0 nM 5.95 Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via... 37561481

Literature References

PubMed DOI Target Context # Activities
37561481 10.1021/acs.jmedchem.3c00853 K562 4
39088428 10.1021/acs.jmedchem.4c00614 ADMET 2
37561481 10.1021/acs.jmedchem.3c00853 MEL-JUSO 1
37561481 10.1021/acs.jmedchem.3c00853 U2OS 1
39088428 10.1021/acs.jmedchem.4c00614 K562 1

Data from ChEMBL 36 via Core Engine