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Compound Detail

CHEMBL3289817

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Nc1nc2ccccc2n1-c1ccccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3289817
Phase Preclinical
Structure Type MOL
InChI Key PALJLPAUMLSBMT-UHFFFAOYSA-N
1
Targets
12
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names

Molecular Properties

225.2
MW (Da)
2.31
ALogP
4
HBA
2
HBD
64.1
PSA (Ų)
0.67
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 C13H11N3O
MW 225.25
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.69

Activity Summary

IC50 12 meas. best 7.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.65 6.9617 22.2 12

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.3 hr Mus musculus
T1/2 4.25 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 22.2 nM 7.65 Antimalarial activity against synchronous ring stage of Plasmodium falciparum 3D... 34058708
Plasmodium falciparum IC50 = 46.0 nM 7.34 Antiplasmodial activity against PfATP4 inhibitor SJ557733-resistant Plasmodium f... 34058708
Plasmodium falciparum IC50 = 54.0 nM 7.27 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 a... 24914738
Plasmodium falciparum IC50 = 66.07 nM 7.18 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 77.0 nM 7.11 Antimalarial activity against Plasmodium falciparum 3D7 assessed as reduction in... 34058708
Plasmodium falciparum IC50 = 84.0 nM 7.08 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54... 24914738
Plasmodium falciparum IC50 = 97.3 nM 7.01 Antimalarial activity against synchronous ring stage of Plasmodium falciparum Dd... 34058708
Plasmodium falciparum IC50 = 163.6 nM 6.79 Antiplasmodial activity against Plasmodium falciparum SB1 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 259.62 nM 6.59 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR I ... 24914738
Plasmodium falciparum IC50 = 264.0 nM 6.58 Antimalarial activity against artemisinin-resistant Plasmodium falciparum Cam3.I... 34058708
Plasmodium falciparum IC50 = 328.9 nM 6.48 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR I... 24914738
Plasmodium falciparum IC50 = 350.0 nM 6.46 Antimalarial activity against artemisinin-sensitive Plasmodium falciparum Cam3.I... 34058708

Literature References

PubMed DOI Target Context # Activities
24914738 10.1021/jm500535j Plasmodium falciparum 6
34058708 10.1016/j.ejmech.2021.113518 Plasmodium falciparum 6
34058708 10.1016/j.ejmech.2021.113518 ADMET 5
34058708 10.1016/j.ejmech.2021.113518 Unchecked 3
34058708 10.1016/j.ejmech.2021.113518 No relevant target 2
24914738 10.1021/jm500535j Unchecked 1
34058708 10.1016/j.ejmech.2021.113518 HEK293 1

Data from ChEMBL 36 via Core Engine