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Compound Detail

CHEMBL2062257

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Brc1c(NC2=NCCN2)ccc2nccnc12.O=C(O)C(O)C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2062257
Phase Preclinical
Structure Type MOL
InChI Key QZHBYNSSDLTCRG-UHFFFAOYSA-N
Parent Compound CHEMBL844
Active Moiety CHEMBL844
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

292.1
MW (Da)
1.76
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.84
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 C15H16BrN5O6
MW 442.23
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.67

Activity Summary

Ki 7 meas. best 6.71
EC50 1 meas. best 8.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 8.78 8.78 1.7 1
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.71 6.71 197.3 1
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.43 6.43 372.7 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.24 6.24 574.5 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.96 5.96 1108.4 1
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.82 5.82 1529.8 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.68 5.68 2105.2 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 5.38 5.38 4196.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor EC50 = 1.666 nM 8.78 GPCR PRESTO-Tango dose-response in agonist mode with target: ADRA2A -
Alpha-2A adrenergic receptor Ki = 197.28 nM 6.71 PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentrat... -
Alpha-2B adrenergic receptor Ki = 372.74 nM 6.43 PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentrat... -
Alpha-2C adrenergic receptor Ki = 574.51 nM 6.24 PDSP Secondary Binding target: ADRA2C - Compounds are tested at 10 uM concentrat... -
5-hydroxytryptamine receptor 7 Ki = 1108.41 nM 5.96 PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentratio... -
Sigma intracellular receptor 2 Ki = 1529.85 nM 5.82 PDSP Secondary Binding target: TMEM97 - Compounds are tested at 10 uM concentrat... -
Alpha-1D adrenergic receptor Ki = 2105.23 nM 5.68 PDSP Secondary Binding target: ADRA1D - Compounds are tested at 10 uM concentrat... -
Alpha-1B adrenergic receptor Ki = 4196.63 nM 5.38 PDSP Secondary Binding target: ADRA1B - Compounds are tested at 10 uM concentrat... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5058564 HEK-293T 9
- 10.6019/CHEMBL5058564 Fibroblast 9
- 10.6019/CHEMBL5058564 U2OS 6
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5442687 Alpha-2A adrenergic receptor 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine