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Compound Detail

CHEMBL3301909

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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](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3301909
Phase Preclinical
Structure Type MOL
InChI Key DJEFXYVVRUAFEB-KYZOVJJKSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

571.6
MW (Da)
0.60
ALogP
12
HBA
5
HBD
183.3
PSA (Ų)
0.26
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 C29H33NO11
MW 571.58
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 1.64

Activity Summary

IC50 9 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.47 7.47 34.0 1
MEL-JUSO
CHEMBL1075501
 IC50 7.31 7.225 49.0 2
U2OS
CHEMBL615023
 IC50 7.25 7.25 56.0 1
U-87 MG
CHEMBL614247
 IC50 7.23 7.23 59.0 1
DU-145
CHEMBL613508
 IC50 6.88 6.88 132.0 1
K562
CHEMBL385
 IC50 6.87 6.8 136.0 2
PC-3
CHEMBL390
 IC50 6.78 6.78 165.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 34.0 nM 7.47 Cytotoxicity in human HCT-116 cells assessed as reduction in cell viability incu... 33064004
MEL-JUSO IC50 = 49.0 nM 7.31 Cytotoxicity in human MEL-JUSO cells assessed as reduction in cell viability inc... 33064004
U2OS IC50 = 56.0 nM 7.25 Cytotoxicity against human U2OS cells incubated for 2 hrs by cell titre blue via... 37561481
U-87 MG IC50 = 59.0 nM 7.23 Cytotoxicity in human U87 cells assessed as reduction in cell viability incubate... 33064004
MEL-JUSO IC50 = 73.0 nM 7.14 Cytotoxicity against human MEL-JUSO cells incubated for 2 hrs by cell titre blue... 37561481
DU-145 IC50 = 132.0 nM 6.88 Cytotoxicity in human DU-145 cells assessed as reduction in cell viability incub... 33064004
K562 IC50 = 136.0 nM 6.87 Cytotoxicity against human K562 cells incubated for 2 hrs by cell titre blue via... 37561481
PC-3 IC50 = 165.0 nM 6.78 Cytotoxicity in human PC-3 cells assessed as reduction in cell viability incubat... 33064004
K562 IC50 = 186.0 nM 6.73 Cytotoxicity in human K562 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 DNA 2
39088428 10.1021/acs.jmedchem.4c00614 ADMET 2
33064004 10.1021/acs.jmedchem.0c01191 Unchecked 1
33064004 10.1021/acs.jmedchem.0c01191 K562 1
33064004 10.1021/acs.jmedchem.0c01191 MEL-JUSO 1
33064004 10.1021/acs.jmedchem.0c01191 HCT-116 1
33064004 10.1021/acs.jmedchem.0c01191 PC-3 1
33064004 10.1021/acs.jmedchem.0c01191 DU-145 1
33064004 10.1021/acs.jmedchem.0c01191 U-87 MG 1
33064004 10.1021/acs.jmedchem.0c01191 ADMET 1
33064004 10.1021/acs.jmedchem.0c01191 DNA topoisomerase 2-alpha 1
37561481 10.1021/acs.jmedchem.3c00853 MEL-JUSO 1
37561481 10.1021/acs.jmedchem.3c00853 U2OS 1
37561481 10.1021/acs.jmedchem.3c00853 Unchecked 1
39088428 10.1021/acs.jmedchem.4c00614 K562 1

Data from ChEMBL 36 via Core Engine