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Compound Detail

CHEMBL5308631

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CCOc1cc(C(=O)NC2CCN(CC3CCCC3)CC2)cc(-c2ccccc2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5308631
Phase Preclinical
Structure Type MOL
InChI Key CVLUTAGMERGWRL-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
5.15
ALogP
4
HBA
1
HBD
50.8
PSA (Ų)
0.62
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N2O3
MW 436.60
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.93

Activity Summary

IC50 16 meas. best 6.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.33 5.675 469.0 14
HepG2
CHEMBL395
 IC50 5.0 4.995 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 469.0 nM 6.33 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 518.0 nM 6.29 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 529.0 nM 6.28 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 593.0 nM 6.23 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1220.0 nM 5.91 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1370.0 nM 5.86 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1480.0 nM 5.83 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 1580.0 nM 5.8 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 3720.0 nM 5.43 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
Plasmodium falciparum IC50 = 3890.0 nM 5.41 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 8120.0 nM 5.09 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 8370.0 nM 5.08 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
HepG2 IC50 = 10000.0 nM 5.0 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 10300.0 nM 4.99 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
Plasmodium falciparum IC50 = 10700.0 nM 4.97 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 11500.0 nM 4.94 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432

Literature References

PubMed DOI Target Context # Activities
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 18
38116432 10.1021/acsmedchemlett.3c00369 HepG2 3

Data from ChEMBL 36 via Core Engine