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Compound Detail

CHEMBL309050

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COc1cc(CC2(c3ccc4c(c3)OCO4)SCCCS2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL309050
Phase Preclinical
Structure Type MOL
InChI Key ZQHWOJKFQUGKPM-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

420.6
MW (Da)
4.71
ALogP
7
HBA
0
HBD
46.1
PSA (Ų)
0.67
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H24O5S2
MW 420.55
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.27

Activity Summary

IC50 4 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.33 5.33 4700.0 1
HT-29
CHEMBL384
 IC50 5.23 5.23 5900.0 1
P388
CHEMBL389
 IC50 5.23 5.23 5900.0 1
A549
CHEMBL392
 IC50 5.23 5.23 5900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4700.0 nM 5.33 Compound was tested for inhibition of cell growth of MEL-28 cells -
P388 IC50 = 5900.0 nM 5.23 Compound was tested for inhibition of cell growth of P-388 cells -
A549 IC50 = 5900.0 nM 5.23 Compound was tested for inhibition of cell growth of A-549 cells -
HT-29 IC50 = 5900.0 nM 5.23 Compound was tested for inhibition of cell growth of HT-29 cells -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00008-H P388 1
- 10.1016/0960-894X(95)00008-H A549 1
- 10.1016/0960-894X(95)00008-H HT-29 1
- 10.1016/0960-894X(95)00008-H Unchecked 1

Data from ChEMBL 36 via Core Engine