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Compound Detail

CHEMBL432155

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Cc1c(Nc2ncc[nH]2)ccc2c1NCCO2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432155
Phase Preclinical
Structure Type MOL
InChI Key JDFLCCTUDMVCCS-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

230.3
MW (Da)
2.27
ALogP
4
HBA
3
HBD
62.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H14N4O
MW 230.27
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.68

Activity Summary

Ki 4 meas. best 8.22
EC50 3 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 8.22 8.22 6.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 EC50 6.96 6.96 110.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 EC50 6.91 6.91 124.0 1
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.64 6.64 230.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 Ki 6.38 6.38 421.0 1
Alpha-2B adrenergic receptor
CHEMBL266
 EC50 6.33 6.33 470.0 1
Adrenergic receptor alpha-1
CHEMBL2094251
 Ki 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-2A adrenergic receptor Ki = 6.0 nM 8.22 Displacement of rauwolscine from human Alpha-2A adrenergic receptor expressed in... 9016324
Alpha-2C adrenergic receptor EC50 = 110.0 nM 6.96 Effective concentration at Alpha-2C adrenergic receptor from CHO-C4 cells 9016324
Alpha-2A adrenergic receptor EC50 = 124.0 nM 6.91 Effective concentration at Alpha-2A adrenergic receptor from CHO-C10 cells 9016324
Alpha-2C adrenergic receptor Ki = 230.0 nM 6.64 Displacement of rauwolscine from human Alpha-2C adrenergic receptor expressed in... 9016324
Alpha-2B adrenergic receptor Ki = 421.0 nM 6.38 Displacement of rauwolscine from rat Alpha-2B adrenergic receptor expressed in C... 9016324
Alpha-2B adrenergic receptor EC50 = 470.0 nM 6.33 Effective Concentration at Alpha-2B adrenergic receptor from CHO-RNG cells 9016324
Adrenergic receptor alpha-1 Ki = 16000.0 nM 4.8 Displacement of prazosin from Alpha-1 adrenergic receptors of human cerebral cor... 9016324

Literature References

PubMed DOI Target Context # Activities
9016324 10.1021/jm9605142 Alpha-2A adrenergic receptor 3
9016324 10.1021/jm9605142 Alpha-2B adrenergic receptor 3
9016324 10.1021/jm9605142 Alpha-2C adrenergic receptor 3
9016324 10.1021/jm9605142 Adrenergic receptor alpha-1 1

Data from ChEMBL 36 via Core Engine