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Compound Detail

CHEMBL49395

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c1cnc2cc(NC3=NCCN3)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49395
Phase Preclinical
Structure Type MOL
InChI Key PVKUNRLEOHFACD-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

213.2
MW (Da)
1.00
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H11N5
MW 213.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.05

Activity Summary

Ki 10 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 7.39 7.29 41.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.66 6.66 218.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.51 6.51 309.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 5.85 5.85 1412.5 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.49 5.49 3235.9 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 4.96 4.96 11000.0 2
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 4.91 4.91 12302.7 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 4.74 4.74 18197.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 41.0 nM 7.39 Binding affinity for Alpha-2 adrenergic receptor of CHO-C10 membrane preparation -
Adrenergic receptor alpha-2 Ki = 64.0 nM 7.19 Binding affinity towards Alpha-2 adrenergic receptor in HT-29 cells -
Alpha-2B adrenergic receptor Ki = 218.78 nM 6.66 Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells ... -
Alpha-2A adrenergic receptor Ki = 309.03 nM 6.51 Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2C adrenergic receptor Ki = 1412.54 nM 5.85 Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1B adrenergic receptor Ki = 3235.94 nM 5.49 Binding affinity for human Alpha-1B adrenergic receptor from cultured LM(tk-) ce... -
Adrenergic receptor alpha-1 Ki = 11000.0 nM 4.96 Binding affinity for Alpha-1 adrenergic receptor of human cerebral cortex membra... -
Adrenergic receptor alpha-1 Ki = 11000.0 nM 4.96 Binding affinity towards Alpha-1 adrenergic receptor in human brain -
Alpha-1D adrenergic receptor Ki = 12302.69 nM 4.91 Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1A adrenergic receptor Ki = 18197.01 nM 4.74 Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) ce... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00391-6 Alpha-2A adrenergic receptor 3
- 10.1016/0960-894X(95)00391-6 Alpha-2B adrenergic receptor 3
- 10.1016/0960-894X(95)00391-6 Alpha-2C adrenergic receptor 3
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-2 2
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-1 1
- 10.1016/0960-894X(94)80016-2 Adrenergic receptor alpha-1 1
- 10.1016/0960-894X(94)80016-2 Adrenergic receptor alpha-2 1
- 10.1016/0960-894X(94)80016-2 Oryctolagus cuniculus 1
- 10.1016/0960-894X(94)80016-2 No relevant target 1
- 10.1016/0960-894X(95)00391-6 Alpha-1A adrenergic receptor 1
- 10.1016/0960-894X(95)00391-6 Alpha-1B adrenergic receptor 1
- 10.1016/0960-894X(95)00391-6 Alpha-1D adrenergic receptor 1

Data from ChEMBL 36 via Core Engine