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

CHEMBL143469

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
CN1CCC=C(c2nsnc2OCCCCCCCCCOc2nsnc2C2=CCCN(C)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL143469
Phase Preclinical
Structure Type MOL
InChI Key INEDRTXKDAPQKU-UHFFFAOYSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

518.8
MW (Da)
5.02
ALogP
10
HBA
0
HBD
76.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H38N6O2S2
MW 518.75
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.30

Activity Summary

Ki 6 meas. best 9.11
EC50 2 meas. best 6.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Muscarinic acetylcholine receptor M4
CHEMBL1821
 Ki 9.11 9.11 0.8 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 Ki 9.08 8.93 0.8 2
Muscarinic acetylcholine receptor M3
CHEMBL245
 Ki 8.54 8.54 2.9 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 Ki 8.5 8.5 3.2 1
Muscarinic acetylcholine receptor M5
CHEMBL2035
 Ki 8.4 8.4 4.0 1
Muscarinic acetylcholine receptor M1
CHEMBL216
 EC50 6.14 6.14 720.0 1
Muscarinic acetylcholine receptor M4
CHEMBL1821
 EC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Muscarinic acetylcholine receptor M4 Ki = 0.7762 nM 9.11 Displacement of [3H]NMS from human M4 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 Ki = 0.84 nM 9.08 Binding affinity towards M1 muscarinic receptor expressed in A9 L cells by displ... 11741475
Muscarinic acetylcholine receptor M1 Ki = 1.66 nM 8.78 Displacement of [3H]NMS from human M1 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M3 Ki = 2.884 nM 8.54 Displacement of [3H]NMS from human M3 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M2 Ki = 3.162 nM 8.5 Displacement of [3H]NMS from human M2 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M5 Ki = 3.981 nM 8.4 Displacement of [3H]NMS from human M5 receptor expressed in CHO cells by micropl... 25275964
Muscarinic acetylcholine receptor M1 EC50 = 720.0 nM 6.14 Agonistic activity against M1 muscarinic receptor expressed in A9 L cells. 11741475
Muscarinic acetylcholine receptor M4 EC50 = 20000.0 nM 4.7 Agonist activity against M4 muscarinic receptor expressed in RBL-2H3 Mast cells. 11741475

Literature References

PubMed DOI Target Context # Activities
11741475 10.1021/jm0102405 Muscarinic acetylcholine receptor M1 4
11741475 10.1021/jm0102405 Muscarinic acetylcholine receptor M4 1
11741475 10.1021/jm0102405 Unchecked 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M1 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M2 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M3 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M4 1
25275964 10.1021/jm501173q Muscarinic acetylcholine receptor M5 1

Data from ChEMBL 36 via Core Engine