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Compound Detail

CHEMBL47875

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Oc1ccc(-c2nc3ccccc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL47875
Phase Preclinical
Structure Type MOL
InChI Key ODMDLCWSMSFWCW-UHFFFAOYSA-N
10
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
3.67
ALogP
3
HBA
1
HBD
33.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H9NOS
MW 227.29
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.47

Activity Summary

IC50 12 meas. best 6.85
EC50 2 meas. best 5.9
Ki 2 meas. best 6.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-468
CHEMBL614335
 IC50 6.85 6.625 140.0 2
Tyrosinase
CHEMBL3318
 Ki 6.25 6.01 567.0 2
Tyrosinase
CHEMBL3318
 IC50 5.94 5.94 1140.0 1
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.9 5.9 1255.0 1
Beta-glucuronidase
CHEMBL4082
 IC50 5.05 5.05 8900.0 1
MCF7
CHEMBL387
 IC50 4.57 4.3333 27000.0 3
Unchecked
CHEMBL612545
 EC50 4.32 4.32 47485.0 1
WiDr
CHEMBL614647
 IC50 4.16 4.16 68700.0 1
NIH3T3
CHEMBL614822
 IC50 4.15 4.15 71500.0 1
ANN-1
CHEMBL614520
 IC50 4.11 4.11 77000.0 1
HT-29
CHEMBL384
 IC50 4.08 4.08 83700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-468 IC50 = 140.0 nM 6.85 The compound was tested in vitro for its antitumor activity against human breast... 10743960
MDA-MB-468 IC50 = 400.0 nM 6.4 Inhibitory activity against MDA-468 mammary carcinoma cell line 12570375
Tyrosinase Ki = 567.0 nM 6.25 Inhibition of mushroom tyrosinase at 1.25 uM by Lineweaver-Burk plot analysis 21397499
Tyrosinase IC50 = 1140.0 nM 5.94 Inhibition of mushroom tyrosinase using L-tyrosine as a substrate 21397499
Luciferin 4-monooxygenase EC50 = 1255.0 nM 5.9 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Tyrosinase Ki = 1700.0 nM 5.77 Inhibition of mushroom tyrosinase at 20 uM by Lineweaver-Burk plot analysis 21397499
Beta-glucuronidase IC50 = 8900.0 nM 5.05 Inhibition of bovine liver beta glucuronidase assessed as p-nitrophenol formatio... 21684753
MCF7 IC50 = 27000.0 nM 4.57 Cytotoxic effect on MCF-7 human breast carcinoma cells 8201603
Unchecked EC50 = 47485.0 nM 4.32 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
MCF7 IC50 = 53400.0 nM 4.27 The compound was tested in vitro for its antitumor activity against human breast... 10743960
WiDr IC50 = 68700.0 nM 4.16 Cytotoxic effect on WiDr human colon cells 8201603
MCF7 IC50 = 69400.0 nM 4.16 Inhibitory activity against MCF-7 mammary carcinoma cell line 12570375
NIH3T3 IC50 = 71500.0 nM 4.15 Cytotoxic effect on 3T3 cells 8201603
ANN-1 IC50 = 77000.0 nM 4.11 Cytotoxic effect on v-abl transformed murine ANN-1 cells 8201603
HT-29 IC50 = 83700.0 nM 4.08 The compound was tested in vitro for its antitumor activity against human colon ... 10743960
HT-29 IC50 = 83700.0 nM 4.08 Inhibitory activity against HT-29 human colon cell line 12570375

Literature References

PubMed DOI Target Context # Activities
21397499 10.1016/j.bmcl.2011.02.064 Tyrosinase 16
21397499 10.1016/j.bmcl.2011.02.064 B16 10
12570375 10.1021/jm020984y Panel NCI-60 (60 carcinoma cell lines) 4
22047695 10.1016/j.bmcl.2011.10.034 Bacillus cereus 2
- 10.6019/CHEMBL3301361 No relevant target 2
21684753 10.1016/j.bmc.2011.05.052 Unchecked 2
12570375 10.1021/jm020984y HCT-116 2
12570375 10.1021/jm020984y SW-620 1
21684753 10.1016/j.bmc.2011.05.052 Beta-glucuronidase 1
12570375 10.1021/jm020984y MDA-MB-468 1
12570375 10.1021/jm020984y MCF7 1
12570375 10.1021/jm020984y HT-29 1
12570375 10.1021/jm020984y ACHN 1
8201603 10.1021/jm00037a020 NIH3T3 1
10743960 10.1016/s0960-894x(00)00027-5 MDA-MB-468 1
10743960 10.1016/s0960-894x(00)00027-5 MCF7 1
10743960 10.1016/s0960-894x(00)00027-5 HT-29 1
10743960 10.1016/s0960-894x(00)00027-5 HCT-116 1
8201603 10.1021/jm00037a020 WiDr 1
8201603 10.1021/jm00037a020 MCF7 1

Data from ChEMBL 36 via Core Engine