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Compound Detail

CHEMBL113208

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CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL113208
Phase Preclinical
Structure Type MOL
InChI Key DYBGOWFLTWBIJD-HNRCJHGASA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

596.7
MW (Da)
0.84
ALogP
7
HBA
6
HBD
192.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H44N6O6
MW 596.73
Aromatic Rings 2
Heavy Atoms 43
NP-Likeness -0.20

Activity Summary

Ki 11 meas. best 9.25
IC50 3 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmepsin II
CHEMBL4414
 Ki 9.25 9.25 0.6 5
Unchecked
CHEMBL612545
 IC50 9.25 9.25 0.6 1
Plasmepsin I
CHEMBL4687
 Ki 7.8 7.8 16.0 2
Cathepsin D
CHEMBL2581
 IC50 7.68 7.68 21.0 1
Cathepsin D
CHEMBL2581
 Ki 7.68 7.68 21.0 4
Plasmodium falciparum
CHEMBL364
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.56 nM 9.25 Inhibitory concentration against Aspartic proteases. 10669559
Plasmepsin II Ki = 0.56 nM 9.25 Binding affinity for Plasmodium falciparum plasmepsin-2. 12593654
Plasmepsin II Ki = 0.56 nM 9.25 In vitro inhibition of aspartic protease plasmepsin (Plm) II of Plasmodium falci... 15189032
Plasmepsin II Ki = 0.56 nM 9.25 Inhibitory activity against protease plasmepsin-2 (Plm II) of Plasmodium falcipa... 14695825
Plasmepsin II Ki = 0.56 nM 9.25 Inhibitory concentration against the plasmepsin-2 of Plasmodium falciparum 15974592
Plasmepsin II Ki = 0.56 nM 9.25 Inhibition of Plasmodium falciparum recombinant plasmepsin-2 expressed in Escher... 20438064
Plasmepsin I Ki = 16.0 nM 7.8 In vitro inhibition of aspartic protease plasmepsin-1 (Plm) of Plasmodium falcip... 15189032
Plasmepsin I Ki = 16.0 nM 7.8 Inhibitory concentration against the plasmepsin-1 of Plasmodium falciparum 15974592
Cathepsin D IC50 = 21.0 nM 7.68 Inhibitory concentration against Human cathepsin D. 10669559
Cathepsin D Ki = 21.0 nM 7.68 In vitro binding affinity for human cathepsin D. 12593654
Cathepsin D Ki = 21.0 nM 7.68 In vitro inhibition of human liver cathepsin D. 15189032
Cathepsin D Ki = 21.0 nM 7.68 Inhibitory activity against human cathepsin D 14695825
Cathepsin D Ki = 21.0 nM 7.68 Inhibitory concentration against the human Cathepsin D 15974592
Plasmodium falciparum IC50 = 5000.0 nM 5.3 Antiplasmodial activity against Plasmodium falciparum 3D7 trophozoites infected ... 20438064

Literature References

PubMed DOI Target Context # Activities
10669559 10.1021/jm990412m Unchecked 2
20438064 10.1021/jm100233b Plasmodium falciparum 2
12593654 10.1021/jm020951i Plasmepsin II 1
12593654 10.1021/jm020951i Cathepsin D 1
15189032 10.1021/jm031106i Plasmepsin I 1
15189032 10.1021/jm031106i Plasmepsin II 1
15189032 10.1021/jm031106i Cathepsin D 1
15189032 10.1021/jm031106i Plasmodium falciparum 1
10669559 10.1021/jm990412m Cathepsin D 1
14695825 10.1021/jm030933g Plasmepsin II 1
14695825 10.1021/jm030933g Cathepsin D 1
15974592 10.1021/jm040884n Plasmepsin I 1
15974592 10.1021/jm040884n Plasmepsin II 1
15974592 10.1021/jm040884n Cathepsin D 1
20438064 10.1021/jm100233b Plasmepsin II 1
20438064 10.1021/jm100233b Unchecked 1

Data from ChEMBL 36 via Core Engine