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Compound Detail

CHEMBL6557

PNU-22394
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Cn1c2c(c3ccccc31)CCNCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6557
Name PNU-22394
Phase Preclinical
Structure Type MOL
InChI Key ZBXDOQWPGBISAR-UHFFFAOYSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

200.3
MW (Da)
1.87
ALogP
2
HBA
1
HBD
17.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H16N2
MW 200.28
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.15

Activity Summary

EC50 8 meas. best 8.11
Ki 4 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2C
CHEMBL225
 EC50 8.11 7.5125 7.7 4
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.72 7.72 19.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 EC50 7.64 7.1575 23.0 4
Adrenergic receptor alpha-2
CHEMBL2093864
 Ki 6.38 6.38 415.0 1
Unchecked
CHEMBL612545
 Ki 5.99 5.99 1030.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2C EC50 = 7.762 nM 8.11 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 7.7 nM 8.11 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C Ki = 19.0 nM 7.72 Binding affinity against 5-hydroxytryptamine 2C receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A Ki = 19.0 nM 7.72 Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioli... 12824036
5-hydroxytryptamine receptor 2A EC50 = 23.0 nM 7.64 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2A EC50 = 23.44 nM 7.63 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as i... 23301527
5-hydroxytryptamine receptor 2C EC50 = 120.0 nM 6.92 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2C EC50 = 123.03 nM 6.91 Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A EC50 = 208.93 nM 6.68 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
5-hydroxytryptamine receptor 2A EC50 = 210.0 nM 6.68 Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as a... 23301527
Adrenergic receptor alpha-2 Ki = 415.0 nM 6.38 Binding affinity at alpha-2 adrenergic receptors of rat. 15013009
Unchecked Ki = 1030.0 nM 5.99 Binding affinity at rat imidazoline receptor I-2 15013009

Literature References

PubMed DOI Target Context # Activities
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2C 6
23301527 10.1021/jm301656h 5-hydroxytryptamine receptor 2A 6
12824036 10.1016/s0960-894x(03)00403-7 5-hydroxytryptamine receptor 2C 2
15013009 10.1016/j.bmcl.2003.11.078 Unchecked 1
15013009 10.1016/j.bmcl.2003.11.078 Adrenergic receptor alpha-2 1
12824036 10.1016/s0960-894x(03)00403-7 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine