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Compound Detail

CHEMBL1836317

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CS(=O)(=O)NC[C@H]1CC[C@H](Nc2nc3c(s2)CCSc2ccccc2-3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836317
Phase Preclinical
Structure Type MOL
InChI Key UWSBTSAJZMIHBL-HDJSIYSDSA-N
10
Targets
12
Activities
2
Assay Types
14
PK Parameters
20
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
3.98
ALogP
6
HBA
2
HBD
71.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H25N3O2S3
MW 423.63
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.75

Activity Summary

Ki 10 meas. best 8.85
IC50 2 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuropeptide Y receptor type 5
CHEMBL2548
 Ki 8.85 8.85 1.4 1
Neuropeptide Y receptor type 5
CHEMBL4561
 Ki 8.82 8.82 1.5 1
Neuropeptide Y receptor type 5
CHEMBL4561
 IC50 8.74 8.74 1.8 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.61 6.505 245.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.32 6.32 478.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.3 6.3 498.3 1
5-hydroxytryptamine receptor 5A
CHEMBL3426
 Ki 5.98 5.98 1037.4 1
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.79 5.79 1609.0 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.76 5.76 1724.2 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.39 5.39 4100.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 5.12 5.12 7540.5 1

Pharmacokinetic Data

Parameter Value Units Species
CL 5.0 mL.min-1.kg-1 Mus musculus
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
CL 40.0 ml/min Rattus norvegicus
CL 2.5 L/min Homo sapiens
CL 2.5 L/min Homo sapiens
CL 40.0 ml/min Rattus norvegicus
CL 18.33 mL.min-1.kg-1 Rattus norvegicus
F 42.0 % Mus musculus
F 92.0 % Rattus norvegicus
F 92.0 % Rattus norvegicus
T1/2 6.3 hr Rattus norvegicus
T1/2 8.2 hr Mus musculus
Tmax 1.3 hr Mus musculus
Tmax 1.9 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuropeptide Y receptor type 5 Ki = 1.4 nM 8.85 Antagonist activity at rat NPY5 receptor 21782428
Neuropeptide Y receptor type 5 Ki = 1.5 nM 8.82 Antagonist activity at human NPY5 receptor assessed as calcium mobilization by F... 21782428
Neuropeptide Y receptor type 5 IC50 = 1.8 nM 8.74 Antagonist activity at human NPY5 receptor assessed as calcium mobilization by F... 21782428
5-hydroxytryptamine receptor 2B Ki = 245.0 nM 6.61 Binding affinity to human 5HT2B receptor 21782428
5-hydroxytryptamine receptor 2B Ki = 400.17 nM 6.4 PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati... -
5-hydroxytryptamine receptor 1A Ki = 478.0 nM 6.32 Binding affinity to human 5HT1A receptor 21782428
D(3) dopamine receptor Ki = 498.26 nM 6.3 PDSP Secondary Binding target: DRD3 - Compounds are tested at 10 uM concentratio... -
5-hydroxytryptamine receptor 5A Ki = 1037.41 nM 5.98 PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentrati... -
5-hydroxytryptamine receptor 1D Ki = 1608.98 nM 5.79 PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentrati... -
Sigma intracellular receptor 2 Ki = 1724.25 nM 5.76 PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... -
Cytochrome P450 3A4 IC50 = 4100.0 nM 5.39 Inhibition of CYP3A4 21782428
Beta-2 adrenergic receptor Ki = 7540.5 nM 5.12 PDSP Secondary Binding target: ADRB2 - Compounds are tested at 10 uM concentrati... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
21782428 10.1016/j.bmcl.2011.06.124 Plasma 18
21782428 10.1016/j.bmcl.2011.06.124 Brain 17
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 U2OS 10
- 10.6019/CHEMBL4689842 HEK-293T 9
21782428 10.1016/j.bmcl.2011.06.124 Rattus norvegicus 9
- 10.6019/CHEMBL4689842 Fibroblast 8
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
21782428 10.1016/j.bmcl.2011.06.124 Mus musculus 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5

Data from ChEMBL 36 via Core Engine