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Compound Detail

CHEMBL242102

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c1cc(Nc2ccc(NC3=NCCN3)cc2)ccc1NC1=NCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL242102
Phase Preclinical
Structure Type MOL
InChI Key AJWTXSLKVJNYAB-UHFFFAOYSA-N
4
Targets
12
Activities
3
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
2.17
ALogP
7
HBA
5
HBD
84.9
PSA (Ų)
0.59
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 C18H21N7
MW 335.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.31

Activity Summary

IC50 10 meas. best 8.06
EC50 1 meas. best 5.36
Ki 1 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.06 8.055 8.8 2
Adrenergic receptor alpha-2
CHEMBL2095158
 Ki 7.24 7.24 57.5 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 7.2 6.995 63.7 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 7.16 7.16 69.0 3
Adrenergic receptor alpha-2
CHEMBL2095158
 EC50 5.36 5.36 4380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.8 nM 8.06 Antiplasmodial activity against Plasmodium falciparum K1 in [3H]hypoxanthine inc... 18247550
Plasmodium falciparum IC50 = 9.0 nM 8.05 Antiprotozoal activity against chloroquine and pyrimethamine-resistant erythrocy... 21175162
Adrenergic receptor alpha-2 Ki = 57.54 nM 7.24 Displacement of [3H]RX821002 from adrenergic alpha2 receptor in human brain fron... 17691718
Trypanosoma brucei brucei IC50 = 63.7 nM 7.2 Antitrypanosomal activity against trypomastigotes of AT1 wild type Trypanosoma b... 16759117
Trypanosoma brucei rhodesiense IC50 = 69.0 nM 7.16 In vitro antitrypanosomal activity against Trypanosoma brucei rhodesiense 15084128
Trypanosoma brucei rhodesiense IC50 = 69.0 nM 7.16 Antitrypanosomal activity against Trypanosoma brucei rhodesiense STIB900 18247550
Trypanosoma brucei rhodesiense IC50 = 69.0 nM 7.16 Antiprotozoal activity against bloodstream forms of Trypanosoma brucei rhodesien... 21175162
Trypanosoma brucei brucei IC50 = 162.0 nM 6.79 Antitrypanosomal activity against trypomastigotes of AT1 knockout Trypanosoma br... 16759117
Adrenergic receptor alpha-2 EC50 = 4380.0 nM 5.36 Antagonist activity at human brain adrenergic alpha-2 receptor assessed as UK-14... 17691718

Literature References

PubMed DOI Target Context # Activities
21175162 10.1021/jm101335q Trypanosoma brucei rhodesiense 5
16759117 10.1021/jm060295c Trypanosoma brucei brucei 3
18247550 10.1021/jm7013088 Unchecked 3
18247550 10.1021/jm7013088 Plasmodium falciparum 3
15084128 10.1021/jm031024u L6 2
21175162 10.1021/jm101335q Unchecked 2
17691718 10.1021/jm070229q Adrenergic receptor alpha-2 2
17336075 10.1016/j.bmc.2007.02.026 No relevant target 1
18247550 10.1021/jm7013088 Trypanosoma brucei rhodesiense 1
16759117 10.1021/jm060295c Trypanosoma brucei 1
18247550 10.1021/jm7013088 L6 1
16759117 10.1021/jm060295c Trypanosoma brucei rhodesiense 1
18247550 10.1021/jm7013088 Ferriprotoporphyrin IX 1
16759117 10.1021/jm060295c Nucleic Acid 1
15084128 10.1021/jm031024u Trypanosoma brucei rhodesiense 1
21175162 10.1021/jm101335q Plasmodium falciparum 1
21175162 10.1021/jm101335q L6 1
21175162 10.1021/jm101335q ADMET 1

Data from ChEMBL 36 via Core Engine