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Compound Detail

CHEMBL5311772

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Cc1cnccc1N1CCCN(Cc2ccccc2OCCN2CCN(C)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5311772
Phase Preclinical
Structure Type MOL
InChI Key YWRXPPHQHOGNTI-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

423.6
MW (Da)
2.73
ALogP
6
HBA
0
HBD
35.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H37N5O
MW 423.61
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.57

Activity Summary

IC50 16 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.41 5.9631 392.0 13
HepG2
CHEMBL395
 IC50 4.7 4.7 19900.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 11.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 392.0 nM 6.41 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 435.0 nM 6.36 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 680.0 nM 6.17 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 750.0 nM 6.12 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 810.0 nM 6.09 Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 assessed ... 38116432
Plasmodium falciparum IC50 = 903.0 nM 6.04 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1100.0 nM 5.96 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 assessed ... 38116432
Plasmodium falciparum IC50 = 1200.0 nM 5.92 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1230.0 nM 5.91 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1410.0 nM 5.85 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 2450.0 nM 5.61 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
Plasmodium falciparum IC50 = 2670.0 nM 5.57 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 3070.0 nM 5.51 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
HepG2 IC50 = 20200.0 nM 4.7 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 19900.0 nM 4.7 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 20000.0 nM 4.7 Cytotoxicity against human HepG2 cells assessed as inhibition of cell viability ... 38116432

Literature References

PubMed DOI Target Context # Activities
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 17
38116432 10.1021/acsmedchemlett.3c00369 HepG2 4
38116432 10.1021/acsmedchemlett.3c00369 No relevant target 3
38116432 10.1021/acsmedchemlett.3c00369 ADMET 2

Data from ChEMBL 36 via Core Engine