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Compound Detail

CHEMBL5083074

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O=C(CCCSSCCOCCOCCOc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O)c1)OCn1cc(F)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083074
Phase Preclinical
Structure Type MOL
InChI Key AULHXDFINRSKCG-UHFFFAOYSA-N
3
Targets
5
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

682.8
MW (Da)
3.38
ALogP
14
HBA
4
HBD
186.6
PSA (Ų)
0.06
QED
2
Ro5 Violations
21
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35FN2O11S2
MW 682.75
Aromatic Rings 3
Heavy Atoms 46
NP-Likeness -0.13

Activity Summary

IC50 5 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.42 5.065 3800.0 2
HCT-116
CHEMBL394
 IC50 4.98 4.825 10500.0 2
NHDF
CHEMBL614200
 IC50 4.05 4.05 90000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 13.0 hr Homo sapiens
T1/2 10.3 hr -
T1/2 4.0 hr -
Tmax 0.75 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 3800.0 nM 5.42 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HCT-116 IC50 = 10500.0 nM 4.98 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
HT-29 IC50 = 19600.0 nM 4.71 Cytotoxicity against human HT-29 cells assessed as reduction in cell viability m... 33819035
HCT-116 IC50 = 21200.0 nM 4.67 Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability... 33819035
NHDF IC50 = 90000.0 nM 4.05 Cytotoxicity against NHDF assessed as reduction in cell viability measured after... 33819035

Literature References

PubMed DOI Target Context # Activities
33819035 10.1021/acs.jmedchem.0c00897 ADMET 18
33819035 10.1021/acs.jmedchem.0c00897 No relevant target 2
33819035 10.1021/acs.jmedchem.0c00897 HCT-116 2
33819035 10.1021/acs.jmedchem.0c00897 HT-29 2
33819035 10.1021/acs.jmedchem.0c00897 NHDF 1
33819035 10.1021/acs.jmedchem.0c00897 Colon cancer cell line 1

Data from ChEMBL 36 via Core Engine