Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1081203

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1ccc2c(-c3nnc(SCCCN4CC5CC5(c5ccccc5)C4)n3C)cccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1081203
Phase Preclinical
Structure Type MOL
InChI Key HMMLWDCQIVJIHP-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.09
ALogP
6
HBA
0
HBD
46.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5S
MW 455.63
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.17

Activity Summary

Ki 4 meas. best 8.3
IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 8.3 7.95 5.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.8 6.75 158.5 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.1 5.7 794.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 5.012 nM 8.3 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(3) dopamine receptor Ki = 25.12 nM 7.6 Antagonist activity at human Dopamine D3 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 158.49 nM 6.8 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
D(2) dopamine receptor Ki = 199.53 nM 6.7 Antagonist activity at human Dopamine D2 receptor expressed in CHO cell by GTPga... 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 794.33 nM 6.1 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1995.26 nM 5.7 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 5011.87 nM 5.3 Displacement of [3H]dofetidile from human ERG by scintillation proximity assay 19891474

Literature References

PubMed DOI Target Context # Activities
19891474 10.1021/jm901319p Voltage-gated inwardly rectifying potassium channel KCNH2 3
19891474 10.1021/jm901319p D(2) dopamine receptor 3
19891474 10.1021/jm901319p D(3) dopamine receptor 3
19891474 10.1021/jm901319p Histamine H3 receptor 3
19891474 10.1021/jm901319p Unchecked 1

Data from ChEMBL 36 via Core Engine