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Compound Detail

CHEMBL5077765

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O=C(CCc1ccc(O)cc1)c1c(O)cc(OCCOCCOCCS)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5077765
Phase Preclinical
Structure Type MOL
InChI Key NIINZGIDRSVENB-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
2.96
ALogP
8
HBA
4
HBD
105.5
PSA (Ų)
0.22
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H26O7S
MW 422.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.27

Activity Summary

IC50 13 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.25 5.285 56.5 6
COLO 205
CHEMBL614561
 IC50 6.82 6.82 150.0 1
HT-29
CHEMBL384
 IC50 6.44 5.1083 360.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 56.46 nM 7.25 Cytotoxicity against human HCT-116 cells incubated for 48 hrs in presence of SN3... 37413981
COLO 205 IC50 = 150.0 nM 6.82 Cytotoxicity against human COLO 205 cells incubated for 48 hrs in presence of SN... 37413981
HT-29 IC50 = 360.0 nM 6.44 Cytotoxicity against human HT-29 cells incubated for 48 hrs in presence of SN38 ... 37413981
HT-29 IC50 = 3030.0 nM 5.52 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability t... 33819035
HCT-116 IC50 = 8730.0 nM 5.06 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HT-29 IC50 = 10300.0 nM 4.99 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HCT-116 IC50 = 10400.0 nM 4.98 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HCT-116 IC50 = 15500.0 nM 4.81 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HCT-116 IC50 = 15500.0 nM 4.81 Cytotoxicity against human HCT-116 cells incubated for 48 hrs by SRB assay 37413981
HCT-116 IC50 = 15900.0 nM 4.8 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HT-29 IC50 = 24200.0 nM 4.62 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HT-29 IC50 = 29100.0 nM 4.54 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HT-29 IC50 = 29100.0 nM 4.54 Cytotoxicity against human HT-29 cells incubated for 48 hrs by SRB assay 37413981

Literature References

PubMed DOI Target Context # Activities
37413981 10.1021/acs.jmedchem.3c00476 ADMET 8
33819035 10.1021/acs.jmedchem.0c00897 HCT-116 4
33819035 10.1021/acs.jmedchem.0c00897 HT-29 4
37413981 10.1021/acs.jmedchem.3c00476 HCT-116 2
37413981 10.1021/acs.jmedchem.3c00476 HT-29 2
37413981 10.1021/acs.jmedchem.3c00476 COLO 205 2
37413981 10.1021/acs.jmedchem.3c00476 Unchecked 2
33819035 10.1021/acs.jmedchem.0c00897 Unchecked 1
33819035 10.1021/acs.jmedchem.0c00897 Colon cancer cell line 1

Data from ChEMBL 36 via Core Engine