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

CHEMBL177611

PNU-282987
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
O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177611
Name PNU-282987
Phase Preclinical
Structure Type MOL
InChI Key WECKJONDRAUFDD-ZDUSSCGKSA-N
6
Targets
15
Activities
3
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

264.8
MW (Da)
2.16
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17ClN2O
MW 264.76
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.74

Activity Summary

Ki 10 meas. best 7.77
EC50 3 meas. best 6.89
Kd 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL4980
 Ki 7.77 7.67 17.0 3
Unchecked
CHEMBL612545
 Ki 7.62 7.62 24.0 1
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 Ki 7.61 7.595 24.6 2
Neuronal acetylcholine receptor subunit alpha-7
CHEMBL2492
 EC50 6.89 6.89 128.0 1
Unchecked
CHEMBL612545
 EC50 6.89 6.89 128.0 2
5-hydroxytryptamine receptor 3A
CHEMBL1899
 Ki 6.03 6.03 930.0 1
Serotonin 3 (5-HT3) receptor
CHEMBL2094132
 Ki 5.78 5.56 1662.0 2
Acetylcholine-binding protein
CHEMBL6084
 Ki 5.68 5.68 2089.3 1
Acetylcholine-binding protein
CHEMBL6084
 Kd 5.44 5.44 3630.8 1
Unchecked
CHEMBL612545
 Kd 3.86 3.86 138038.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.3 mL.min-1.kg-1 Homo sapiens
F 74.0 % Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor subunit alpha-7 Ki = 17.0 nM 7.77 Displacement of [125I]alpha-bungarotoxin from alpha7 nAchR in rat frontal cortic... 26580980
Neuronal acetylcholine receptor subunit alpha-7 Ki = 24.0 nM 7.62 Displacement of [3H]MLA from alpha-7 nAChR in Sprague-Dawley rat brain homogenat... 16821801
Neuronal acetylcholine receptor subunit alpha-7 Ki = 24.0 nM 7.62 Displacement of [3H]MLA from alpha-7 nACh receptor in rat brain 18490160
Unchecked Ki = 24.0 nM 7.62 Displacement of [3H]methyllycaconitine from Sprague-Dawley rat brain alpha7* nAC... 26840365
Neuronal acetylcholine receptor subunit alpha-7 Ki = 24.55 nM 7.61 Displacement of [3H]-MLA from human alpha7 nAChR expressed in human SH-SY5Y cell... 20828128
Neuronal acetylcholine receptor subunit alpha-7 Ki = 26.0 nM 7.58 Agonist activity at alpha7 nAChR (unknown origin) 24901260
Unchecked EC50 = 128.0 nM 6.89 Agonistic activity against Nicotinic acetylcholine receptor alpha-7 - 5-hydroxyt... 15715459
Unchecked EC50 = 128.0 nM 6.89 Activity at alpha7-5HT3 chimera expressed in SHEP1 cells by FLIPR assay 16821801
Neuronal acetylcholine receptor subunit alpha-7 EC50 = 128.0 nM 6.89 Agonist activity at alpha7-5HT3 chimera expressed in human SH-EP1 cells by FLIPR... 18490160
5-hydroxytryptamine receptor 3A Ki = 930.0 nM 6.03 Inhibition of 5-HT3 receptor (unknown origin) 24901260
Serotonin 3 (5-HT3) receptor Ki = 1662.0 nM 5.78 Binding affinity to 5HT3 receptor 16821801
Acetylcholine-binding protein Ki = 2089.3 nM 5.68 Displacement of [3H]epibatidine from Lymnaea stagnalis His6-AChBP expressed in B... 20828128
Acetylcholine-binding protein Kd = 3630.78 nM 5.44 Binding affinity to Lymnaea stagnalis His6-AChBP expressed in Bac-to-Bac baculov... 20828128
Serotonin 3 (5-HT3) receptor Ki = 4540.0 nM 5.34 Activity at 5HT3 receptor expressed in SHEP1 cells by FLIPR assay 16821801
Unchecked Kd = 138038.43 nM 3.86 Binding affinity to Aplysia californica His6-AChBP expressed in Bac-to-Bac bacul... 20828128

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 U2OS 7
16821801 10.1021/jm0602413 Liver microsomes 6
- 10.6019/CHEMBL5303304 Fibroblast 5
16821801 10.1021/jm0602413 Rattus norvegicus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5303304 HEK-293T 3
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4888484 Plasmodium falciparum 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
20828128 10.1021/jm100834y Acetylcholine-binding protein 2
18490160 10.1016/j.bmcl.2008.04.070 Neuronal acetylcholine receptor subunit alpha-7 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
16821801 10.1021/jm0602413 Serotonin 3 (5-HT3) receptor 2
16821801 10.1021/jm0602413 Voltage-gated inwardly rectifying potassium channel KCNH2 2
16821801 10.1021/jm0602413 Unchecked 1
18490160 10.1016/j.bmcl.2008.04.070 Liver microsomes 1
16821801 10.1021/jm0602413 Neuronal acetylcholine receptor; alpha3/beta4 1
16821801 10.1021/jm0602413 Acetylcholine receptor; alpha1/beta1/delta/gamma 1
- 10.6019/CHEMBL5665443 Uracil-DNA glycosylase 1
16821801 10.1021/jm0602413 Neuronal acetylcholine receptor; alpha4/beta2 1

Data from ChEMBL 36 via Core Engine