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Compound Detail

CHEMBL4874145

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CCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874145
Phase Preclinical
Structure Type MOL
InChI Key CDHLOPRLDZOQMK-UHFFFAOYSA-N
1
Targets
14
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

471.5
MW (Da)
3.83
ALogP
5
HBA
3
HBD
121.4
PSA (Ų)
0.34
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O5
MW 471.51
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.83

Activity Summary

IC50 14 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 7.8 7.5514 16.0 14

Pharmacokinetic Data

Parameter Value Units Species
Fu 0.002 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 16.0 nM 7.8 Antimalarial activity against Plasmodium falciparum 7G8 harbouring Pf-crt, Pf-md... 34437804
Plasmodium falciparum IC50 = 18.0 nM 7.75 Antimalarial activity against Plasmodium falciparum Dd2 KAP156 mutant harbouring... 34437804
Plasmodium falciparum IC50 = 19.0 nM 7.72 Antimalarial activity against Plasmodium falciparum Dd2 DDD498 mutant harbouring... 34437804
Plasmodium falciparum IC50 = 20.0 nM 7.7 Antimalarial activity against Plasmodium falciparum Dd2 ELQ-300 mutant harbourin... 34437804
Plasmodium falciparum IC50 = 23.0 nM 7.64 Antimalarial activity against Plasmodium falciparum Dd2 DSM265 mutant harbouring... 34437804
Plasmodium falciparum IC50 = 24.0 nM 7.62 Antimalarial activity against Plasmodium falciparum TM90C2b harbouring Pf-crt, P... 34437804
Plasmodium falciparum IC50 = 25.0 nM 7.6 Antiplasmodial activity against Plasmodium falciparum 3D7 infected in human eryt... 34437804
Plasmodium falciparum IC50 = 27.0 nM 7.57 Antimalarial activity against Plasmodium falciparum Dd2 MMV048 mutant harbouring... 34437804
Plasmodium falciparum IC50 = 31.0 nM 7.51 Antimalarial activity against Plasmodium falciparum K1 harbouring Pf-crt, Pf-mdr... 34437804
Plasmodium falciparum IC50 = 31.0 nM 7.51 Antimalarial activity against Plasmodium falciparum Cam3.1 harbouring Pf-crt, Pf... 34437804
Plasmodium falciparum IC50 = 33.0 nM 7.48 Antimalarial activity against Plasmodium falciparum Dd2 harbouring Pf-crt, Pf-md... 34437804
Plasmodium falciparum IC50 = 33.0 nM 7.48 Antimalarial activity against wild type Plasmodium falciparum Dd2 assessed as in... 34437804
Plasmodium falciparum IC50 = 60.0 nM 7.22 Antimalarial activity against Plasmodium falciparum NF54 assessed as inhibition ... 34437804
Plasmodium falciparum IC50 = 75.0 nM 7.12 Antiplasmodial activity against liver stage Plasmodium falciparum NF54 sporozoit... 34437804

Literature References

PubMed DOI Target Context # Activities
34437804 10.1021/acs.jmedchem.1c00441 Plasmodium falciparum 19
34437804 10.1021/acs.jmedchem.1c00441 ADMET 11
34437804 10.1021/acs.jmedchem.1c00441 HEK293 1
34437804 10.1021/acs.jmedchem.1c00441 No relevant target 1
34437804 10.1021/acs.jmedchem.1c00441 Cytochrome P450 1A2 1
34437804 10.1021/acs.jmedchem.1c00441 Cytochrome P450 2C9 1
34437804 10.1021/acs.jmedchem.1c00441 Cytochrome P450 2D6 1
34437804 10.1021/acs.jmedchem.1c00441 Cytochrome P450 3A4 1
34437804 10.1021/acs.jmedchem.1c00441 Voltage-gated inwardly rectifying potassium channel KCNH2 1
34437804 10.1021/acs.jmedchem.1c00441 Interstitial collagenase 1
34437804 10.1021/acs.jmedchem.1c00441 Matrix metalloproteinase-14 1
34437804 10.1021/acs.jmedchem.1c00441 Hepatocyte 1

Data from ChEMBL 36 via Core Engine