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Compound Detail

CHEMBL3815015

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COc1ccc2nc3c(c(NCCCCCCCCCNc4c5c(nc6ccc(OC)cc46)CCCC5)c2c1)CCCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3815015
Phase Preclinical
Structure Type MOL
InChI Key MBPQFYXTMHPGDC-UHFFFAOYSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

580.8
MW (Da)
8.81
ALogP
6
HBA
2
HBD
68.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C37H48N4O2
MW 580.82
Aromatic Rings 4
Heavy Atoms 43
NP-Likeness -0.38

Activity Summary

IC50 8 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 6.96 6.88 110.0 2
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.92 6.885 120.0 2
J774.1
CHEMBL4296442
 IC50 5.77 5.77 1700.0 1
ADMET
CHEMBL612558
 IC50 5.77 5.77 1700.0 1
Unchecked
CHEMBL612545
 IC50 4.83 4.83 14900.0 1
Rhodesain
CHEMBL4188
 IC50 4.74 4.74 18100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 110.0 nM 6.96 Antimalarial activity against chloroquine-sensitive ring-stage Plasmodium falcip... 27316542
Trypanosoma brucei brucei IC50 = 120.0 nM 6.92 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 48 hrs b... 28698054
Trypanosoma brucei brucei IC50 = 140.0 nM 6.85 Antitrypanosomal activity against Trypanosoma brucei brucei TC221 after 72 hrs b... 28698054
Plasmodium falciparum IC50 = 160.0 nM 6.8 Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 as... 27316542
ADMET IC50 = 1700.0 nM 5.77 Cytotoxicity against mouse J774.1 cells after 24 hrs by AlamarBlue based cytotox... 27316542
J774.1 IC50 = 1700.0 nM 5.77 Cytotoxicity against mouse J774.1 cells after 24 hrs by alamar blue assay 28698054
Unchecked IC50 = 14900.0 nM 4.83 Reversible inhibition of recombinant Plasmodium falciparum falcipain 2 assessed ... 27316542
Rhodesain IC50 = 18100.0 nM 4.74 Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as ... 28698054

Literature References

PubMed DOI Target Context # Activities
27316542 10.1016/j.bmc.2016.06.003 Unchecked 3
28698054 10.1016/j.bmc.2017.06.051 Rhodesain 3
27316542 10.1016/j.bmc.2016.06.003 Plasmodium falciparum 2
28698054 10.1016/j.bmc.2017.06.051 Trypanosoma brucei brucei 2
27316542 10.1016/j.bmc.2016.06.003 ADMET 1
28698054 10.1016/j.bmc.2017.06.051 J774.1 1
28698054 10.1016/j.bmc.2017.06.051 Unchecked 1
28698054 10.1016/j.bmc.2017.06.051 Trypanothione reductase 1
28698054 10.1016/j.bmc.2017.06.051 Leishmania infantum 1

Data from ChEMBL 36 via Core Engine