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Compound Detail

CHEMBL74283

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Brc1c(NC2=NCCN2)ccc2c1NCCN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74283
Phase Preclinical
Structure Type MOL
InChI Key CETMNKCDAHCKRC-UHFFFAOYSA-N
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

296.2
MW (Da)
1.66
ALogP
5
HBA
4
HBD
60.5
PSA (Ų)
0.64
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 C11H14BrN5
MW 296.17
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.36

Activity Summary

Ki 8 meas. best 8.22
EC50 3 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.55 8.55 2.8 1
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 8.22 8.22 6.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.19 8.19 6.5 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 7.31 7.31 49.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.98 6.98 104.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.67 6.67 213.8 1
Alpha-2B adrenergic receptor
CHEMBL1942
 EC50 6.05 6.05 891.2 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 5.96 5.96 1100.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 5.95 5.95 1122.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.57 5.57 2691.5 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.36 5.36 4365.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor EC50 = 2.818 nM 8.55 Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Adrenergic receptor alpha-2 Ki = 6.0 nM 8.22 Binding affinity towards Alpha-2 adrenergic receptor in HT-29 cells -
Alpha-2A adrenergic receptor Ki = 6.457 nM 8.19 Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2B adrenergic receptor Ki = 48.98 nM 7.31 Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells ... -
Alpha-2C adrenergic receptor EC50 = 104.71 nM 6.98 Alpha-2C adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2C adrenergic receptor Ki = 213.8 nM 6.67 Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2B adrenergic receptor EC50 = 891.25 nM 6.05 Alpha-2B adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Adrenergic receptor alpha-1 Ki = 1100.0 nM 5.96 Binding affinity towards Alpha-1 adrenergic receptor in human brain -
Alpha-1A adrenergic receptor Ki = 1122.02 nM 5.95 Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1D adrenergic receptor Ki = 2691.53 nM 5.57 Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1B adrenergic receptor Ki = 4365.16 nM 5.36 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(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