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Compound Detail

CHEMBL5312669

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c1ccc(CNc2ccc(-c3noc(C45CCCN(CCC4)C5)n3)cn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5312669
Phase Preclinical
Structure Type MOL
InChI Key UUGDINGGZMWXIP-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.5
MW (Da)
3.87
ALogP
6
HBA
1
HBD
67.1
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N5O
MW 375.48
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.91

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.7 5.3543 1990.0 7
HepG2
CHEMBL395
 IC50 4.7 4.695 20100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 1990.0 nM 5.7 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 2090.0 nM 5.68 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 2630.0 nM 5.58 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 3240.0 nM 5.49 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
Plasmodium falciparum IC50 = 9780.0 nM 5.01 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 9780.0 nM 5.01 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 9780.0 nM 5.01 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
HepG2 IC50 = 20100.0 nM 4.7 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 20400.0 nM 4.69 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432

Literature References

PubMed DOI Target Context # Activities
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 14
38116432 10.1021/acsmedchemlett.3c00369 HepG2 3

Data from ChEMBL 36 via Core Engine