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Compound Detail

CHEMBL75389

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c1cc(NC2=NCCN2)ccc1Cc1ccc(NC2=NCCN2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL75389
Phase Preclinical
Structure Type MOL
InChI Key LWSVCEUUPRLOSZ-UHFFFAOYSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.02
ALogP
6
HBA
4
HBD
72.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22N6
MW 334.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.29

Activity Summary

IC50 4 meas. best 7.8
Ki 3 meas. best 8.8
EC50 1 meas. best 6.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 8.8 8.8 1.6 2
Unchecked
CHEMBL612545
 Ki 8.8 8.8 1.6 1
Plasmodium falciparum
CHEMBL364
 IC50 7.8 7.8 15.7 1
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 6.78 6.78 166.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.05 6.05 897.0 2
L6
CHEMBL614793
 IC50 4.2 4.2 63600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adrenergic receptor alpha-2 Ki = 1.585 nM 8.8 Displacement of [3H]RX821002 from adrenergic alpha2 receptor in human brain fron... 17691718
Unchecked Ki = 1.585 nM 8.8 Displacement of [3H]RX821002 from alpha2 adrenergic receptor in human brain pref... 18459731
Adrenergic receptor alpha-2 Ki = 1.58 nM 8.8 Displacement of [3H]-RX821002 from adrenergic alpha 2 receptor in human brain me... 33139112
Plasmodium falciparum IC50 = 15.7 nM 7.8 Antiplasmodial activity against Plasmodium falciparum K1 in [3H]hypoxanthine inc... 18247550
Adrenergic receptor alpha-2 EC50 = 166.0 nM 6.78 Agonist activity at human brain adrenergic alpha2 receptor by [35S]GTPgammaS bin... 17691718
Trypanosoma brucei rhodesiense IC50 = 897.0 nM 6.05 In vitro antitrypanosomal activity against Trypanosoma brucei rhodesiense 15084128
Trypanosoma brucei rhodesiense IC50 = 897.0 nM 6.05 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 18247550
L6 IC50 = 63600.0 nM 4.2 Cytotoxicity against rat L6 cells 18247550

Literature References

PubMed DOI Target Context # Activities
17691718 10.1021/jm070229q Adrenergic receptor alpha-2 3
18247550 10.1021/jm7013088 Plasmodium falciparum 3
18247550 10.1021/jm7013088 Unchecked 3
15084128 10.1021/jm031024u L6 2
15084128 10.1021/jm031024u Trypanosoma brucei rhodesiense 1
16759117 10.1021/jm060295c Nucleic Acid 1
17336075 10.1016/j.bmc.2007.02.026 No relevant target 1
18247550 10.1021/jm7013088 Trypanosoma brucei rhodesiense 1
18247550 10.1021/jm7013088 L6 1
18247550 10.1021/jm7013088 Ferriprotoporphyrin IX 1
18459731 10.1021/jm800026x Unchecked 1
33139112 10.1016/j.ejmech.2020.112947 Adrenergic receptor alpha-2 1

Data from ChEMBL 36 via Core Engine