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Compound Detail

CHEMBL93755

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

Basic Information

ChEMBL ID CHEMBL93755
Phase Preclinical
Structure Type MOL
InChI Key IGXDIJNRTSEDOT-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

262.3
MW (Da)
2.45
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.91
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 C14H14O3S
MW 262.33
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.36

Activity Summary

IC50 9 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MKN-45
CHEMBL614354
 IC50 5.41 5.41 3920.0 1
MCF7
CHEMBL387
 IC50 5.34 5.34 4610.0 1
Detroit 551
CHEMBL614284
 IC50 5.34 5.34 4610.0 1
A549
CHEMBL392
 IC50 5.32 5.32 4740.0 1
WI-38
CHEMBL614391
 IC50 5.3 5.3 5060.0 1
SW480
CHEMBL612544
 IC50 5.29 5.29 5190.0 1
MES-SA
CHEMBL614343
 IC50 5.29 5.22 5100.0 2
HepG2
CHEMBL395
 IC50 5.25 5.25 5590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MKN-45 IC50 = 3920.0 nM 5.41 Concentration required for 50% inhibition of growth in human stomach adenocarcin... 12217364
MCF7 IC50 = 4610.0 nM 5.34 Concentration required for 50% inhibition of growth in mammary gland breast aden... 12217364
Detroit 551 IC50 = 4610.0 nM 5.34 Concentration required for 50% inhibition of growth in normal human embryonic sk... 12217364
A549 IC50 = 4740.0 nM 5.32 Concentration required for 50% inhibition of growth in human lung carcinoma cell... 12217364
WI-38 IC50 = 5060.0 nM 5.3 Concentration required for 50% inhibition of growth in normal human lung fibrobl... 12217364
MES-SA IC50 = 5100.0 nM 5.29 Concentration required for 50% inhibition of growth in human multidrug resistanc... 12217364
SW480 IC50 = 5190.0 nM 5.29 Concentration required for 50% inhibition of growth in human colon adenocarcinom... 12217364
HepG2 IC50 = 5590.0 nM 5.25 Concentration required for 50% inhibition of growth in human liver hepatoblastom... 12217364
MES-SA IC50 = 7110.0 nM 5.15 Concentration required for 50% inhibition of growth in human uterine sarcoma (ME... 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