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Compound Detail

CHEMBL4785287

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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](N(C)C)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3CCC(=O)[C@H](C)O3)[C@H](C)O2)[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785287
Phase Preclinical
Structure Type MOL
InChI Key BUNNANZEUZITRL-KGLUEZTISA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

813.9
MW (Da)
1.60
ALogP
17
HBA
5
HBD
237.3
PSA (Ų)
0.18
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C41H51NO16
MW 813.85
Aromatic Rings 2
Heavy Atoms 58
NP-Likeness 1.36

Activity Summary

IC50 9 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MEL-JUSO
CHEMBL1075501
 IC50 8.15 8.15 7.0 2
HCT-116
CHEMBL394
 IC50 8.1 8.1 8.0 1
U2OS
CHEMBL615023
 IC50 7.96 7.96 11.0 1
DU-145
CHEMBL613508
 IC50 7.77 7.77 17.0 1
K562
CHEMBL385
 IC50 7.72 7.65 19.0 2
U-87 MG
CHEMBL614247
 IC50 7.48 7.48 33.0 1
PC-3
CHEMBL390
 IC50 7.47 7.47 34.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MEL-JUSO IC50 = 7.0 nM 8.15 Cytotoxicity in human MEL-JUSO cells assessed as reduction in cell viability inc... 33064004
MEL-JUSO IC50 = 7.0 nM 8.15 Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue... 37561481
HCT-116 IC50 = 8.0 nM 8.1 Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... 33064004
U2OS IC50 = 11.0 nM 7.96 Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via... 37561481
DU-145 IC50 = 17.0 nM 7.77 Cytotoxicity in human DU-145 cells assessed as reduction in cell viability incub... 33064004
K562 IC50 = 19.0 nM 7.72 Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via... 37561481
K562 IC50 = 26.0 nM 7.58 Cytotoxicity in human K562 cells assessed as reduction in cell viability incubat... 33064004
U-87 MG IC50 = 33.0 nM 7.48 Cytotoxicity in human U87 cells assessed as reduction in cell viability incubate... 33064004
PC-3 IC50 = 34.0 nM 7.47 Cytotoxicity in human PC-3 cells assessed as reduction in cell viability incubat... 33064004

Literature References

PubMed DOI Target Context # Activities
37561481 10.1021/acs.jmedchem.3c00853 K562 4
33064004 10.1021/acs.jmedchem.0c01191 K562 3
39088428 10.1021/acs.jmedchem.4c00614 ADMET 2
33064004 10.1021/acs.jmedchem.0c01191 DNA 2
33064004 10.1021/acs.jmedchem.0c01191 ADMET 1
39088428 10.1021/acs.jmedchem.4c00614 K562 1
39088428 10.1021/acs.jmedchem.4c00614 Unchecked 1
37561481 10.1021/acs.jmedchem.3c00853 Unchecked 1
37561481 10.1021/acs.jmedchem.3c00853 U2OS 1
37561481 10.1021/acs.jmedchem.3c00853 MEL-JUSO 1
33064004 10.1021/acs.jmedchem.0c01191 DNA topoisomerase 2-alpha 1
33064004 10.1021/acs.jmedchem.0c01191 U-87 MG 1
33064004 10.1021/acs.jmedchem.0c01191 DU-145 1
33064004 10.1021/acs.jmedchem.0c01191 PC-3 1
33064004 10.1021/acs.jmedchem.0c01191 HCT-116 1
33064004 10.1021/acs.jmedchem.0c01191 MEL-JUSO 1
33064004 10.1021/acs.jmedchem.0c01191 Unchecked 1

Data from ChEMBL 36 via Core Engine