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Compound Detail

CHEMBL73392

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Brc1c(NC2=NCCS2)ccc2nccnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL73392
Phase Preclinical
Structure Type MOL
InChI Key KSVHJUZGYJOCLG-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

309.2
MW (Da)
2.91
ALogP
5
HBA
1
HBD
50.2
PSA (Ų)
0.88
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 C11H9BrN4S
MW 309.19
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -1.18

Activity Summary

Ki 6 meas. best 4.99
EC50 1 meas. best 5.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 5.56 5.56 2754.2 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 4.99 4.99 10232.9 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 4.76 4.76 17378.0 1
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 4.67 4.67 21379.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 4.56 4.56 27542.3 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 4.55 4.55 28183.8 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 4.22 4.22 60256.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor EC50 = 2754.23 nM 5.56 Alpha-2A adrenergic receptor agonistic potency as inhibition of forskolin-stimul... -
Alpha-2A adrenergic receptor Ki = 10232.93 nM 4.99 Binding affinity for human Alpha-2A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2B adrenergic receptor Ki = 17378.01 nM 4.76 Binding affinity for human Alpha-2B adrenergic receptor from cultured Y-1 cells ... -
Alpha-1A adrenergic receptor Ki = 21379.62 nM 4.67 Binding affinity for human Alpha-1A adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1D adrenergic receptor Ki = 27542.29 nM 4.56 Binding affinity for human Alpha-1D adrenergic receptor from cultured LM(tk-) ce... -
Alpha-2C adrenergic receptor Ki = 28183.83 nM 4.55 Binding affinity for human Alpha-2C adrenergic receptor from cultured LM(tk-) ce... -
Alpha-1B adrenergic receptor Ki = 60255.96 nM 4.22 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