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Compound Detail

CHEMBL77735

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COc1ccc(C2(Cc3cc(OC)c(OC)c(OC)c3)SCCCS2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL77735
Phase Preclinical
Structure Type MOL
InChI Key HKXSAUMGVDJPEE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
5.00
ALogP
7
HBA
0
HBD
46.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H28O5S2
MW 436.60
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.21

Activity Summary

IC50 3 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 4.64 4.64 22900.0 1
P388
CHEMBL389
 IC50 4.64 4.64 22900.0 1
A549
CHEMBL392
 IC50 4.64 4.64 22900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 22900.0 nM 4.64 Compound was tested for inhibition of cell growth of P-388 cells -
A549 IC50 = 22900.0 nM 4.64 Compound was tested for inhibition of cell growth of A-549 cells -
HT-29 IC50 = 22900.0 nM 4.64 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