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Compound Detail

CHEMBL368036

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CC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368036
Phase Preclinical
Structure Type MOL
InChI Key MDYDGUOQFUQOGE-UHFFFAOYSA-N
15
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

390.6
MW (Da)
5.61
ALogP
5
HBA
1
HBD
59.1
PSA (Ų)
0.54
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N2O2S2
MW 390.57
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.35

Activity Summary

EC50 28 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LOX IMVI
CHEMBL614096
 EC50 5.96 5.96 1100.0 2
HCT-116
CHEMBL394
 EC50 5.89 5.6433 1300.0 3
NCI-H460
CHEMBL396
 EC50 5.7 5.6867 2000.0 3
MDA-MB-231
CHEMBL400
 EC50 5.64 5.5467 2300.0 3
DLD-1
CHEMBL614285
 EC50 5.64 5.64 2300.0 1
Unchecked
CHEMBL612545
 EC50 5.62 5.62 2400.0 2
NCI-H226
CHEMBL614740
 EC50 5.58 5.58 2600.0 2
Malme-3M
CHEMBL614021
 EC50 5.37 5.37 4300.0 1
DU-145
CHEMBL613508
 EC50 5.35 5.35 4500.0 2
SK-OV-3
CHEMBL614925
 EC50 5.35 5.35 4500.0 2
St-4
CHEMBL614166
 EC50 5.3 5.3 5000.0 2
A498
CHEMBL614516
 EC50 5.17 5.17 6800.0 1
T47D
CHEMBL614361
 EC50 5.08 5.08 8300.0 1
SNB-78
CHEMBL612543
 EC50 5.04 5.04 9100.0 2
PC-3
CHEMBL390
 EC50 5.02 5.02 9500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LOX IMVI EC50 = 1100.0 nM 5.96 Inhibition of human LOX-IMVI cells 18247554
LOX IMVI EC50 = 1100.0 nM 5.96 Effective Concentration of compound to inhibit the growth of human LOX-IMVI cell... 15715470
HCT-116 EC50 = 1300.0 nM 5.89 Inhibition of HCT116 cell proliferation (mean) 17257837
NCI-H460 EC50 = 2000.0 nM 5.7 Inhibition of human NCI-H460 cells 18247554
NCI-H460 EC50 = 2100.0 nM 5.68 Inhibition of human lung cancer NCI-H460 cell growth 15715470
NCI-H460 EC50 = 2100.0 nM 5.68 Inhibition of NCI-H460 cell proliferation (mean) 17257837
MDA-MB-231 EC50 = 2300.0 nM 5.64 Effective Concentration of compound to inhibit the growth of human MDA-MB-231 ce... 15715470
DLD-1 EC50 = 2300.0 nM 5.64 Inhibition of DLD-1 cell proliferation (mean) 17257837
MDA-MB-231 EC50 = 2300.0 nM 5.64 Inhibition of human MDA-MB-231 cells 18247554
Unchecked EC50 = 2400.0 nM 5.62 Effective Concentration of compound to inhibit the growth of human RXF-631L cell... 15715470
Unchecked EC50 = 2400.0 nM 5.62 Inhibition of human RFX631L cells 18247554
NCI-H226 EC50 = 2600.0 nM 5.58 Effective Concentration of compound to inhibit the growth of human NCI-H226 cell... 15715470
NCI-H226 EC50 = 2600.0 nM 5.58 Inhibition of human NCI-H226 cells 18247554
HCT-116 EC50 = 3000.0 nM 5.52 Inhibition of human HCT116 cells 18247554
HCT-116 EC50 = 3000.0 nM 5.52 Effective Concentration of compound to inhibit the growth of human HCT116 cells 15715470
Malme-3M EC50 = 4300.0 nM 5.37 Inhibition of MALME-3M cell proliferation (mean) 17257837
MDA-MB-231 EC50 = 4400.0 nM 5.36 Inhibition of MDA-MB-231 cell proliferation (mean of two experiments) 17257837
DU-145 EC50 = 4500.0 nM 5.35 Effective Concentration of compound to inhibit the growth of human DU-145 cells 15715470
SK-OV-3 EC50 = 4500.0 nM 5.35 Effective Concentration of compound to inhibit the growth of human SK-OV-3 cells 15715470
SK-OV-3 EC50 = 4500.0 nM 5.35 Inhibition of human SKOV3 cells 18247554

Literature References

PubMed DOI Target Context # Activities
17257837 10.1016/j.bmcl.2006.12.117 ADMET 4
16884291 10.1021/jm060554y HCT-116 2
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
15715470 10.1021/jm049207j NCI-H226 1
15715470 10.1021/jm049207j LOX IMVI 1
15715470 10.1021/jm049207j SK-OV-3 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
15715470 10.1021/jm049207j St-4 1
15715470 10.1021/jm049207j NCI-H460 1
17257837 10.1016/j.bmcl.2006.12.117 Homo sapiens 1
15715470 10.1021/jm049207j HCT-116 1
17257837 10.1016/j.bmcl.2006.12.117 A498 1
17257837 10.1016/j.bmcl.2006.12.117 DLD-1 1
17257837 10.1016/j.bmcl.2006.12.117 PC-3 1
15715470 10.1021/jm049207j SNB-78 1
17257837 10.1016/j.bmcl.2006.12.117 HCT-116 1
17257837 10.1016/j.bmcl.2006.12.117 NCI-H460 1
15715470 10.1021/jm049207j MDA-MB-231 1

Data from ChEMBL 36 via Core Engine