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Compound Detail

CHEMBL92659

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

Basic Information

ChEMBL ID CHEMBL92659
Phase Preclinical
Structure Type MOL
InChI Key MZIOEPIEDDJOPP-UHFFFAOYSA-N
21
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.07
ALogP
4
HBA
1
HBD
54.4
PSA (Ų)
0.89
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 C13H12O3S
MW 248.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness 0.20

Activity Summary

IC50 23 meas. best 5.49
EC50 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 5.49 5.49 3270.0 1
THP-1
CHEMBL614245
 IC50 5.41 5.41 3900.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 5.35 5.345 4500.0 2
MKN-45
CHEMBL614354
 IC50 5.29 5.29 5160.0 1
SW480
CHEMBL612544
 IC50 5.29 5.29 5140.0 1
MCF7
CHEMBL387
 IC50 5.29 4.9 5190.0 2
MONO-MAC-6
CHEMBL2366062
 IC50 5.2 5.2 6300.0 1
Jurkat
CHEMBL397
 IC50 5.17 5.17 6800.0 1
WI-38
CHEMBL614391
 IC50 5.13 5.13 7370.0 1
Detroit 551
CHEMBL614284
 IC50 5.09 5.09 8170.0 1
HepG2
CHEMBL395
 IC50 5.08 5.08 8400.0 1
HL-60
CHEMBL383
 IC50 5.03 5.03 9300.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 4.96 4.795 10900.0 2
U-937
CHEMBL612794
 IC50 4.92 4.92 12100.0 1
PBMC
CHEMBL613107
 IC50 4.88 4.88 13300.0 1
HT-29
CHEMBL384
 IC50 4.76 4.76 17500.0 1
SW982
CHEMBL2366238
 IC50 4.71 4.71 19300.0 1
DU-145
CHEMBL613508
 IC50 4.65 4.65 22300.0 1
LS174T
CHEMBL614097
 IC50 4.41 4.41 39400.0 1
A549
CHEMBL392
 IC50 4.38 4.38 41300.0 1
Protein S100-A4
CHEMBL2362976
 EC50 4.21 4.21 62000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 3270.0 nM 5.49 Cytotoxicity against human MDA-MB-231 cells assessed as growth inhibition after ... 23791367
THP-1 IC50 = 3900.0 nM 5.41 Cytotoxicity against human THP1 cells assessed as reduction in cell viability in... 31563013
M-phase inducer phosphatase 1 IC50 = 4500.0 nM 5.35 Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measur... 31563013
M-phase inducer phosphatase 1 IC50 = 4560.0 nM 5.34 Inhibition of Cdc25A (336-523) expressed in Escherichia coli 18714978
MCF7 IC50 = 5190.0 nM 5.29 Concentration required for 50% inhibition of growth in mammary gland breast aden... 12217364
MKN-45 IC50 = 5160.0 nM 5.29 Concentration required for 50% inhibition of growth in human stomach adenocarcin... 12217364
SW480 IC50 = 5140.0 nM 5.29 Concentration required for 50% inhibition of growth in human colon adenocarcinom... 12217364
MONO-MAC-6 IC50 = 6300.0 nM 5.2 Cytotoxicity against human MONO-MAC-6 cells assessed as reduction in cell viabil... 31563013
Jurkat IC50 = 6800.0 nM 5.17 Cytotoxicity against human Jurkat cells assessed as reduction in cell viability ... 31563013
WI-38 IC50 = 7370.0 nM 5.13 Concentration required for 50% inhibition of growth in normal human lung fibrobl... 12217364
Detroit 551 IC50 = 8170.0 nM 5.09 Concentration required for 50% inhibition of growth in normal human embryonic sk... 12217364
HepG2 IC50 = 8400.0 nM 5.08 Concentration required for 50% inhibition of growth in human liver hepatoblastom... 12217364
HL-60 IC50 = 9300.0 nM 5.03 Cytotoxicity against human HL60 cells assessed as reduction in cell viability in... 31563013
M-phase inducer phosphatase 2 IC50 = 10900.0 nM 4.96 Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measur... 31563013
U-937 IC50 = 12100.0 nM 4.92 Cytotoxicity against human U937 cells assessed as reduction in cell viability in... 31563013
PBMC IC50 = 13300.0 nM 4.88 Cytotoxicity against human PBMC cells assessed as reduction in cell viability in... 31563013
HT-29 IC50 = 17500.0 nM 4.76 Cytotoxicity against human HT-29 cells assessed as growth inhibition after 72 hr... 23791367
SW982 IC50 = 19300.0 nM 4.71 Cytotoxicity against human SW982 cells assessed as reduction in cell viability i... 31563013
DU-145 IC50 = 22300.0 nM 4.65 Cytotoxicity against human DU145 cells assessed as growth inhibition after 72 hr... 23791367
M-phase inducer phosphatase 2 IC50 = 23630.0 nM 4.63 Inhibition of Cdc25B (378-566) expressed in Escherichia coli 18714978

Literature References

PubMed DOI Target Context # Activities
12217364 10.1016/s0960-894x(02)00532-2 MES-SA 2
18714978 10.1021/jm701157g M-phase inducer phosphatase 1 1
31563013 10.1016/j.ejmech.2019.111719 Neutrophil elastase 1
31563013 10.1016/j.ejmech.2019.111719 MONO-MAC-6 1
31563013 10.1016/j.ejmech.2019.111719 THP-1 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 2 1
31563013 10.1016/j.ejmech.2019.111719 M-phase inducer phosphatase 1 1
23791367 10.1016/j.bmc.2013.05.017 DU-145 1
23791367 10.1016/j.bmc.2013.05.017 MDA-MB-231 1
23791367 10.1016/j.bmc.2013.05.017 HT-29 1
23791367 10.1016/j.bmc.2013.05.017 Signal transducer and activator of transcription 3 1
18714978 10.1021/jm701157g M-phase inducer phosphatase 2 1
12217364 10.1016/s0960-894x(02)00532-2 A549 1
12217364 10.1016/s0960-894x(02)00532-2 NON-PROTEIN TARGET 1
12217364 10.1016/s0960-894x(02)00532-2 WI-38 1
12217364 10.1016/s0960-894x(02)00532-2 Detroit 551 1
12217364 10.1016/s0960-894x(02)00532-2 NPC-TW-039 1
12217364 10.1016/s0960-894x(02)00532-2 SW480 1
12217364 10.1016/s0960-894x(02)00532-2 MKN-45 1
12217364 10.1016/s0960-894x(02)00532-2 MCF7 1

Data from ChEMBL 36 via Core Engine