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Compound Detail

CHEMBL5312746

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CC1(N2CCC2)CCC(NC[C@H]2CCN(Cc3ccccc3)C2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5312746
Phase Preclinical
Structure Type MOL
InChI Key PNOBFGCUXGTNHF-ITAUSPCMSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
3.51
ALogP
3
HBA
1
HBD
18.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H35N3
MW 341.54
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.71

Activity Summary

IC50 18 meas. best 6.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.21 5.7706 618.0 16
HepG2
CHEMBL395
 IC50 4.72 4.72 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 618.0 nM 6.21 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 631.0 nM 6.2 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1120.0 nM 5.95 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1570.0 nM 5.8 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1570.0 nM 5.8 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1570.0 nM 5.8 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1580.0 nM 5.8 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1600.0 nM 5.8 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1630.0 nM 5.79 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1630.0 nM 5.79 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1630.0 nM 5.79 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1780.0 nM 5.75 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1820.0 nM 5.74 Hit confirmation in dose-response curve in Dd2 pLDH 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 72h 38116432
Plasmodium falciparum IC50 = 9120.0 nM 5.04 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
HepG2 IC50 = 19000.0 nM 4.72 Re-testing in dose-response curve in HepG2 cytotoxicity assay, at 72h 38116432
HepG2 IC50 = 19200.0 nM 4.72 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 20
38116432 10.1021/acsmedchemlett.3c00369 HepG2 3

Data from ChEMBL 36 via Core Engine