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Compound Detail

CHEMBL93699

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CC1=C(SC(C)C(C)O)C(=O)c2ccccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL93699
Phase Preclinical
Structure Type MOL
InChI Key DJJUMVQTJRVTRN-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

276.4
MW (Da)
2.84
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H16O3S
MW 276.36
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.32

Activity Summary

IC50 2 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SW480
CHEMBL612544
 IC50 5.26 5.26 5530.0 1
MKN-45
CHEMBL614354
 IC50 5.25 5.25 5640.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SW480 IC50 = 5530.0 nM 5.26 Concentration required for 50% inhibition of growth in human colon adenocarcinom... 12217364
MKN-45 IC50 = 5640.0 nM 5.25 Concentration required for 50% inhibition of growth in human stomach adenocarcin... 12217364

Literature References

PubMed DOI Target Context # Activities
12217364 10.1016/s0960-894x(02)00532-2 MES-SA 2
12217364 10.1016/s0960-894x(02)00532-2 A549 1
12217364 10.1016/s0960-894x(02)00532-2 HepG2 1
12217364 10.1016/s0960-894x(02)00532-2 MCF7 1
12217364 10.1016/s0960-894x(02)00532-2 MKN-45 1
12217364 10.1016/s0960-894x(02)00532-2 SW480 1
12217364 10.1016/s0960-894x(02)00532-2 NPC-TW-039 1
12217364 10.1016/s0960-894x(02)00532-2 Detroit 551 1
12217364 10.1016/s0960-894x(02)00532-2 WI-38 1

Data from ChEMBL 36 via Core Engine