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Compound Detail

CHEMBL3142235

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CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142235
Phase Preclinical
Structure Type MOL
InChI Key AFMFKGVIHLNIEO-UHFFFAOYSA-N
Parent Compound CHEMBL57004
Active Moiety CHEMBL57004
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

343.5
MW (Da)
4.87
ALogP
4
HBA
1
HBD
37.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H35Cl2N3O
MW 416.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.87

Activity Summary

EC50 8 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania sp.
CHEMBL612241
 EC50 5.24 5.24 5700.0 1
Leishmania donovani
CHEMBL367
 EC50 5.02 5.02 9500.0 1
Leishmania infantum
CHEMBL612848
 EC50 5.02 5.02 9500.0 1
Leishmania braziliensis
CHEMBL612878
 EC50 5.02 5.02 9500.0 1
Leishmania mexicana
CHEMBL612880
 EC50 5.02 5.02 9500.0 1
Leishmania tropica
CHEMBL612881
 EC50 5.02 5.02 9500.0 1
Leishmania major
CHEMBL612879
 EC50 4.92 4.765 12020.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania sp. EC50 = 5700.0 nM 5.24 Antiparasitic activity against promastigotes of Leishmania sp. after 3 days by A... 18794384
Leishmania donovani EC50 = 9500.0 nM 5.02 Antiparasitic activity against Leishmania donovani MHOM/ET/67/L82 after 3 days b... 18794384
Leishmania infantum EC50 = 9500.0 nM 5.02 Antiparasitic activity against Leishmania infantum MHOM/ES/1993/BCN-99 after 3 d... 18794384
Leishmania mexicana EC50 = 9500.0 nM 5.02 Antiparasitic activity against Leishmania mexicana M9012 after 3 days by Alamar ... 18794384
Leishmania braziliensis EC50 = 9500.0 nM 5.02 Antiparasitic activity against Leishmania braziliensis MHOM/PE/03/LH2419 after 3... 18794384
Leishmania tropica EC50 = 9500.0 nM 5.02 Antiparasitic activity against Leishmania tropica MHOM/SU/60/LCR-L39 after 3 day... 18794384
Leishmania major EC50 = 12020.0 nM 4.92 Antileishmanial activity against wild type promastigotes of Leishmania major MHO... 21199921
Leishmania major EC50 = 24490.0 nM 4.61 Antileishmanial activity against tafenoquine-resistant promastigotes of Leishman... 21199921

Literature References

PubMed DOI Target Context # Activities
18794384 10.1128/aac.00964-08 Leishmania donovani 9
69024 10.1021/jm00216a001 Trypanosoma cruzi 4
18794384 10.1128/aac.00964-08 Leishmania tropica 3
21199921 10.1128/aac.01545-10 Leishmania major 3
18794384 10.1128/aac.00964-08 Leishmania infantum 1
18794384 10.1128/aac.00964-08 Leishmania mexicana 1
18794384 10.1128/aac.00964-08 Leishmania braziliensis 1
18794384 10.1128/aac.00964-08 Leishmania sp. 1

Data from ChEMBL 36 via Core Engine