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Compound Detail

CHEMBL571699

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CN1CCN(C(=S)SSC(=S)N2CCN(C)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL571699
Phase Preclinical
Structure Type MOL
InChI Key OOBDBFPYJXJEHC-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.6
MW (Da)
1.43
ALogP
6
HBA
0
HBD
13.0
PSA (Ų)
0.47
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H22N4S4
MW 350.60
Aromatic Rings 0
Heavy Atoms 20
NP-Likeness -0.73

Activity Summary

IC50 10 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monoglyceride lipase
CHEMBL4191
 IC50 6.96 6.1867 109.7 3
D-3-phosphoglycerate dehydrogenase
CHEMBL2311243
 IC50 6.77 6.77 170.0 1
MDA-MB-231
CHEMBL400
 IC50 6.54 6.03 290.0 2
T47D
CHEMBL614361
 IC50 6.48 6.48 330.0 1
MCF7
CHEMBL387
 IC50 6.46 6.46 350.0 1
Aldehyde dehydrogenase, mitochondrial
CHEMBL2812
 IC50 4.8 4.8 15848.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monoglyceride lipase IC50 = 109.65 nM 6.96 Inhibition of human MGL activity using [3H]2-oleoylglycerol substrate by liquid ... 19883085
D-3-phosphoglycerate dehydrogenase IC50 = 170.0 nM 6.77 Inhibition of human PHGDH by fluorescence based analysis 33756126
MDA-MB-231 IC50 = 290.0 nM 6.54 Antiproliferative activity against human MDA-MB-231 cells expressing BCA2 and ER... 20222671
Monoglyceride lipase IC50 = 302.0 nM 6.52 Inhibition of human MGL C242A mutant using [3H]2-oleoylglycerol substrate 19883085
T47D IC50 = 330.0 nM 6.48 Antiproliferative activity against human T47D cells expressing BCA2 and estrogen... 20222671
MCF7 IC50 = 350.0 nM 6.46 Antiproliferative activity against human MCF7 cells expressing BCA2 and estrogen... 20222671
MDA-MB-231 IC50 = 3000.0 nM 5.52 Antiproliferative activity against BCA2 and ER deficient human MDA-MB-231 cells ... 20222671
Monoglyceride lipase IC50 = 8317.64 nM 5.08 Inhibition of human MGL C208A mutant using [3H]2-oleoylglycerol substrate 19883085
Aldehyde dehydrogenase, mitochondrial IC50 = 15848.93 nM 4.8 Inhibition of recombinant rat ALDH activity in liver mitochondria 19883085

Literature References

PubMed DOI Target Context # Activities
19883085 10.1021/jm901323s Monoglyceride lipase 9
20222671 10.1021/jm901757t MDA-MB-231 2
32711108 10.1016/j.ejmech.2020.112500 Fructose-1,6-bisphosphatase 1 2
19883085 10.1021/jm901323s Aldehyde dehydrogenase, mitochondrial 1
19883085 10.1021/jm901323s Fatty-acid amide hydrolase 1 1
20222671 10.1021/jm901757t MCF7 1
20222671 10.1021/jm901757t T47D 1
20222671 10.1021/jm901757t ADMET 1
33756126 10.1016/j.ejmech.2021.113379 D-3-phosphoglycerate dehydrogenase 1

Data from ChEMBL 36 via Core Engine