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Compound Detail

CHEMBL49284

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Cc1c(NC2=NCCN2)ccc2c1NCCN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49284
Phase Preclinical
Structure Type MOL
InChI Key PGOVKWAJCVAZNG-UHFFFAOYSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.20
ALogP
5
HBA
4
HBD
60.5
PSA (Ų)
0.59
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 C12H17N5
MW 231.30
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.37

Activity Summary

Ki 8 meas. best 8.17
EC50 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 8.46 8.46 3.5 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 8.17 8.095 6.8 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.02 8.02 9.6 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.92 6.92 120.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.85 6.85 140.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 EC50 6.1 6.1 790.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 5.06 5.0567 8700.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 EC50 = 3.5 nM 8.46 Compound was tested for concentration that produced 50% contractile response rel... 8784451
Adrenergic receptor alpha-2 Ki = 6.8 nM 8.17 Binding affinity towards Alpha-2 adrenergic receptor in HT-29 cells -
Alpha-2A adrenergic receptor Ki = 9.6 nM 8.02 Compound was tested in vitro for binding affinity against Alpha-2A adrenergic re... 8784451
Adrenergic receptor alpha-2 Ki = 9.6 nM 8.02 Binding affinity for Alpha-2 adrenergic receptor of CHO-C10 membrane preparation -
Alpha-2C adrenergic receptor Ki = 120.0 nM 6.92 Compound was tested in vitro for binding affinity against Alpha-2C adrenergic re... 8784451
Alpha-2B adrenergic receptor Ki = 140.0 nM 6.85 Compound was tested in vitro for binding affinity against Alpha-2B adrenergic re... 8784451
Adrenergic receptor alpha-1 EC50 = 790.0 nM 6.1 Compound was tested for concentration that produced 50% contractile relative res... 8784451
Adrenergic receptor alpha-1 Ki = 8700.0 nM 5.06 Compound was tested for binding affinity based on dissociation constant of Alpha... 8784451
Adrenergic receptor alpha-1 Ki = 8700.0 nM 5.06 Binding affinity towards Alpha-1 adrenergic receptor in human brain -
Adrenergic receptor alpha-1 Ki = 8900.0 nM 5.05 Binding affinity for Alpha-1 adrenergic receptor of human cerebral cortex membra... -

Literature References

PubMed DOI Target Context # Activities
8784451 10.1021/jm960359r Adrenergic receptor alpha-1 2
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-2 2
8784451 10.1021/jm960359r Alpha-2A adrenergic receptor 1
8784451 10.1021/jm960359r Alpha-2B adrenergic receptor 1
8784451 10.1021/jm960359r Alpha-2C adrenergic receptor 1
8784451 10.1021/jm960359r Adrenergic receptor alpha-2 1
8784451 10.1021/jm960359r No relevant target 1
- 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

Data from ChEMBL 36 via Core Engine