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Compound Detail

CHEMBL2391246

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COC(=O)c1ccc2c(c1)c(NCCCN)c1c3ccccc3nc-1n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2391246
Phase Preclinical
Structure Type MOL
InChI Key YEIRPFYBXOQDKV-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.38
ALogP
6
HBA
2
HBD
82.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O2
MW 362.43
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 12 meas. best 8.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.08 7.87 8.3 6
L6
CHEMBL614793
 IC50 6.47 6.47 337.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 8.28 nM 8.08 Antimalarial activity against chloroquine-sensitive erythrocytic stage of Plasmo... 23685569
Plasmodium falciparum IC50 = 8.28 nM 8.08 Antiplasmodial activity against chloroquine-sensitive Plasmodium falciparum NF54 -
Plasmodium falciparum IC50 = 8.3 nM 8.08 Antimalarial activity against Plasmodium falciparum NF54 assessed as parasite gr... 34710743
Plasmodium falciparum IC50 = 22.1 nM 7.66 Antimalarial activity against chloroquine-resistant erythrocytic stage of Plasmo... 23685569
Plasmodium falciparum IC50 = 22.1 nM 7.66 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 -
Plasmodium falciparum IC50 = 22.0 nM 7.66 Antimalarial activity against Plasmodium falciparum K1 assessed as parasite grow... 34710743
L6 IC50 = 337.0 nM 6.47 Cytotoxicity against rat L6 cells assessed as growth inhibition after 70 hrs by ... 23685569
L6 IC50 = 337.0 nM 6.47 Cytotoxicity against rat L6 cells -
L6 IC50 = 337.0 nM 6.47 Cytotoxicity against rat L6 cells assessed as cell growth inhibition 34710743

Literature References

PubMed DOI Target Context # Activities
23685569 10.1016/j.ejmech.2013.03.072 Unchecked 3
23685569 10.1016/j.ejmech.2013.03.072 Plasmodium falciparum 3
- 10.1039/C4MD00091A Plasmodium falciparum 3
23685569 10.1016/j.ejmech.2013.03.072 Plasmodium berghei 2
- 10.1039/C4MD00091A Unchecked 2
34710743 10.1016/j.ejmech.2021.113938 Plasmodium falciparum 2
34710743 10.1016/j.ejmech.2021.113938 ADMET 2
23685569 10.1016/j.ejmech.2013.03.072 L6 1
- 10.1039/C4MD00091A L6 1
- 10.1039/C4MD00091A Heme 1
34710743 10.1016/j.ejmech.2021.113938 L6 1
34710743 10.1016/j.ejmech.2021.113938 Hemozoin 1

Data from ChEMBL 36 via Core Engine