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Compound Detail

CHEMBL578741

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Nc1ccc(-c2nc3ccc(-c4nc5ccc(N)cc5[nH]4)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL578741
Phase Preclinical
Structure Type MOL
InChI Key PAGZCEHLFCJSPV-UHFFFAOYSA-N
1
Targets
16
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
3.94
ALogP
4
HBA
4
HBD
109.4
PSA (Ų)
0.36
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 C20H16N6
MW 340.39
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -0.61

Activity Summary

IC50 14 meas. best 9.66
EC50 2 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.66 7.7664 0.2 14
Plasmodium falciparum
CHEMBL364
 EC50 7.25 7.085 55.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.22 nM 9.66 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 0.28 nM 9.55 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.52 nM 9.28 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.74 nM 9.13 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.74 nM 9.13 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 0.83 nM 9.08 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1.0 nM 9.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum EC50 = 55.6 nM 7.25 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum EC50 = 119.6 nM 6.92 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum IC50 = 199.53 nM 6.7 Antiplasmodial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gr... 19734910
Plasmodium falciparum IC50 = 251.19 nM 6.6 Antiplasmodial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 501.19 nM 6.3 Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum D10 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum GB4 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 794.33 nM 6.1 Antiplasmodial activity against Plasmodium falciparum HB3 after 72 hrs by SYBR g... 19734910
Plasmodium falciparum IC50 = 1000.0 nM 6.0 Antiplasmodial activity against Plasmodium falciparum Dd2 after 72 hrs by SYBR g... 19734910

Literature References

PubMed DOI Target Context # Activities
19734910 10.1038/nchembio.215 Plasmodium falciparum 14
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
27839685 10.1016/j.bmcl.2016.10.037 Unchecked 2
30529546 10.1016/j.ejmech.2018.11.018 Bromodomain-containing protein 4 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
18579783 10.1073/pnas.0802982105 Unchecked 1
18579783 10.1073/pnas.0802982105 Huh-7 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
34156850 10.1021/acs.jmedchem.1c00631 Serine/threonine-protein phosphatase 5 1
37054560 10.1016/j.ejmech.2023.115350 Serine/threonine-protein phosphatase 5 1

Data from ChEMBL 36 via Core Engine