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Compound Detail

CHEMBL5311484

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Cc1c(CN2CCC(O)(Cn3ccnc3)CC2)[nH]c2c(Cl)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5311484
Phase Preclinical
Structure Type MOL
InChI Key XBJWJBOEPCTFNG-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

358.9
MW (Da)
3.35
ALogP
4
HBA
2
HBD
57.1
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN4O
MW 358.87
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.02

Activity Summary

IC50 14 meas. best 5.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 5.88 5.71 1320.0 13
HepG2
CHEMBL395
 IC50 4.69 4.69 20300.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.1 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 = 1320.0 nM 5.88 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1380.0 nM 5.86 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1460.0 nM 5.84 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1450.0 nM 5.84 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1510.0 nM 5.82 Hit confirmation in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1500.0 nM 5.82 Antimalarial activity against drug-sensitive Plasmodium falciparum 3D7 assessed ... 38116432
Plasmodium falciparum IC50 = 1650.0 nM 5.78 Re-testing in dose-response curve in 3D7 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 1700.0 nM 5.77 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 72h 38116432
Plasmodium falciparum IC50 = 1950.0 nM 5.71 Hit confirmation in dose-response curve in NF54 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 2630.0 nM 5.58 Hit confirmation in dose-response curve in NF54 nanoGlo assay, at 12h 38116432
Plasmodium falciparum IC50 = 3580.0 nM 5.45 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 3660.0 nM 5.44 Re-testing in dose-response curve in Dd2 pLDH assay, at 72h 38116432
Plasmodium falciparum IC50 = 3600.0 nM 5.44 Antimalarial activity against drug-resistant Plasmodium falciparum Dd2 assessed ... 38116432
HepG2 IC50 = 20300.0 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 17
38116432 10.1021/acsmedchemlett.3c00369 HepG2 6
38116432 10.1021/acsmedchemlett.3c00369 No relevant target 3
38116432 10.1021/acsmedchemlett.3c00369 ADMET 2

Data from ChEMBL 36 via Core Engine