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

CHEMBL72753

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
Clc1c(NC2=NCCN2)ccc2nccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL72753
Phase Preclinical
Structure Type MOL
InChI Key VJQWCCBDYLTRPZ-UHFFFAOYSA-N
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

247.7
MW (Da)
1.65
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.80
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 C11H10ClN5
MW 247.69
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.88

Activity Summary

Ki 6 meas. best 7.43
EC50 3 meas. best 8.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.63 8.63 2.3 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.51 7.51 30.9 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 7.43 7.43 37.1 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.16 7.16 69.2 1
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.76 6.76 173.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.71 6.71 195.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.62 5.62 2398.8 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.29 5.29 5128.6 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 4.98 4.98 10471.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor EC50 = 2.344 nM 8.63 Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2C adrenergic receptor EC50 = 30.9 nM 7.51 Alpha-2C adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2A adrenergic receptor Ki = 37.15 nM 7.43 Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2B adrenergic receptor Ki = 69.18 nM 7.16 Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells ... -
Alpha-2B adrenergic receptor EC50 = 173.78 nM 6.76 Alpha-2B adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2C adrenergic receptor Ki = 194.98 nM 6.71 Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1D adrenergic receptor Ki = 2398.83 nM 5.62 Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1A adrenergic receptor Ki = 5128.61 nM 5.29 Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1B adrenergic receptor Ki = 10471.29 nM 4.98 Binding affinity for human Alpha-1B 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)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