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Compound Detail

CHEMBL70676

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Ic1c(NC2=NCCN2)ccc2nccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70676
Phase Preclinical
Structure Type MOL
InChI Key YYTGOWDNUUXBGS-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

339.1
MW (Da)
1.61
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.78
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 C11H10IN5
MW 339.14
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.84

Activity Summary

Ki 6 meas. best 8.17
EC50 2 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.17 8.17 6.8 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 7.94 7.94 11.5 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.37 7.37 42.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 7.26 7.26 55.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.55 6.55 281.8 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.39 6.39 407.4 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 6.01 6.01 977.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.72 5.72 1905.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 6.761 nM 8.17 Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2A adrenergic receptor EC50 = 11.48 nM 7.94 Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2B adrenergic receptor Ki = 42.66 nM 7.37 Binding affinity for human alpha-2B adrenoceptor from cultured Y-1 cells using [... -
Alpha-2C adrenergic receptor EC50 = 54.95 nM 7.26 Alpha-2C adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-1D adrenergic receptor Ki = 281.84 nM 6.55 Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2C adrenergic receptor Ki = 407.38 nM 6.39 Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1A adrenergic receptor Ki = 977.24 nM 6.01 Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1B adrenergic receptor Ki = 1905.46 nM 5.72 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