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Compound Detail

CHEMBL49137

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Cc1c(NC2=NCCN2)ccc2nccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL49137
Phase Preclinical
Structure Type MOL
InChI Key QZUXRMOPAGPTIY-UHFFFAOYSA-N
9
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
1.31
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.77
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 C12H13N5
MW 227.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.76

Activity Summary

Ki 18 meas. best 8.89
EC50 5 meas. best 9.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 9.59 9.59 0.3 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.92 8.92 1.2 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 8.89 8.89 1.3 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.7 8.5133 2.0 3
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 8.05 8.05 8.9 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.85 7.85 14.1 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 7.77 7.77 17.0 2
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 7.57 7.5633 27.0 3
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 7.11 7.11 77.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.25 6.25 562.3 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 5.85 5.85 1400.0 4
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.83 5.83 1479.1 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.48 5.48 3311.3 1
Adrenergic receptor alpha-1
CHEMBL2094251
 EC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 EC50 = 0.26 nM 9.59 Compound was tested for concentration that produced 50% contractile response rel... 8784451
Alpha-2A adrenergic receptor EC50 = 1.202 nM 8.92 Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Adrenergic receptor alpha-2 Ki = 1.3 nM 8.89 Binding affinity for Alpha-2 adrenergic receptor of CHO-C10 membrane preparation -
Adrenergic receptor alpha-2 Ki = 1.3 nM 8.89 Binding affinity towards Alpha-2 adrenergic receptor in HT-29 cells -
Alpha-2A adrenergic receptor Ki = 2.0 nM 8.7 Compound was tested in vitro for binding affinity against Alpha-2A adrenergic re... 8784451
Alpha-2A adrenergic receptor Ki = 2.0 nM 8.7 Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in... 9016324
Alpha-2A adrenergic receptor Ki = 7.244 nM 8.14 Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2B adrenergic receptor Ki = 8.913 nM 8.05 Binding affinity for human Alpha-2B adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2C adrenergic receptor EC50 = 14.13 nM 7.85 Alpha-2C adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2B adrenergic receptor Ki = 17.0 nM 7.77 Compound was tested in vitro for binding affinity against Alpha-2B adrenergic re... 8784451
Alpha-2B adrenergic receptor Ki = 17.0 nM 7.77 Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in C... 9016324
Alpha-2C adrenergic receptor Ki = 27.0 nM 7.57 Compound was tested in vitro for binding affinity against Alpha-2C adrenergic re... 8784451
Alpha-2C adrenergic receptor Ki = 27.0 nM 7.57 Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in... 9016324
Alpha-2C adrenergic receptor Ki = 28.18 nM 7.55 Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2B adrenergic receptor EC50 = 77.62 nM 7.11 Alpha-2B adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-1D adrenergic receptor Ki = 562.34 nM 6.25 Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... -
Adrenergic receptor alpha-1 Ki = 1400.0 nM 5.85 Compound was tested for binding affinity based on dissociation constant of Alpha... 8784451
Adrenergic receptor alpha-1 Ki = 1400.0 nM 5.85 Binding affinity for Alpha-1 adrenergic receptor of human cerebral cortex membra... -
Adrenergic receptor alpha-1 Ki = 1400.0 nM 5.85 Binding affinity towards Alpha-1 adrenergic receptor in human brain -
Adrenergic receptor alpha-1 Ki = 1400.0 nM 5.85 Displacement of prazosin from Alpha-1 adrenergic receptors of human cerebral cor... 9016324

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00391-6 Alpha-2C adrenergic receptor 3
- 10.1016/0960-894X(95)00391-6 Alpha-2B adrenergic receptor 3
- 10.1016/0960-894X(95)00391-6 Alpha-2A adrenergic receptor 3
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-2 2
8784451 10.1021/jm960359r Adrenergic receptor alpha-1 2
- 10.1016/0960-894X(94)80016-2 Oryctolagus cuniculus 1
- 10.1016/0960-894X(95)00391-6 Alpha-1D adrenergic receptor 1
- 10.1016/0960-894X(95)00391-6 Alpha-1A adrenergic receptor 1
9016324 10.1021/jm9605142 Alpha-2C adrenergic receptor 1
9016324 10.1021/jm9605142 Alpha-2B adrenergic receptor 1
9016324 10.1021/jm9605142 Alpha-2A adrenergic receptor 1
9016324 10.1021/jm9605142 Adrenergic receptor alpha-1 1
- 10.1016/0960-894X(94)80016-2 No relevant target 1
- 10.1016/0960-894X(94)80016-2 Adrenergic receptor alpha-2 1
- 10.1016/0960-894X(94)80016-2 Adrenergic receptor alpha-1 1
- 10.1016/0960-894X(95)00295-5 Adrenergic receptor alpha-1 1
8784451 10.1021/jm960359r No relevant target 1
8784451 10.1021/jm960359r Adrenergic receptor alpha-2 1
8784451 10.1021/jm960359r Alpha-2C adrenergic receptor 1
8784451 10.1021/jm960359r Alpha-2B adrenergic receptor 1

Data from ChEMBL 36 via Core Engine