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Compound Detail

CHEMBL1836611

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CC1=Nc2ccc(Cl)cc2C(O)(c2ccc(C)cc2)N1CCN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1836611
Phase Preclinical
Structure Type MOL
InChI Key BAKRJLKWGGXQFY-UHFFFAOYSA-N
7
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

397.9
MW (Da)
4.69
ALogP
4
HBA
1
HBD
39.1
PSA (Ų)
0.81
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28ClN3O
MW 397.95
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.67

Activity Summary

IC50 9 meas. best 6.37
EC50 2 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.37 6.19 430.0 2
Trypanothione reductase
CHEMBL1837
 IC50 6.15 6.15 710.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.01 5.79 980.0 3
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.82 5.82 1500.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.39 5.39 4040.0 1
Leishmania infantum
CHEMBL612848
 IC50 5.39 5.39 4060.0 1
MRC5
CHEMBL614181
 EC50 5.24 5.24 5700.0 1
HeLa
CHEMBL399
 IC50 4.82 4.82 15000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 430.0 nM 6.37 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanothione reductase IC50 = 710.0 nM 6.15 Inhibition of recombinant trypanothione reductase from Trypanosoma brucei brucei... 21851087
Trypanosoma brucei IC50 = 980.0 nM 6.01 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Trypanosoma brucei brucei IC50 = 980.0 nM 6.01 Antitrypanosomal activity against Trypanosoma brucei brucei by pathogen box scre... 30647879
Trypanosoma brucei brucei IC50 = 980.0 nM 6.01 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
Trypanosoma brucei brucei EC50 = 1500.0 nM 5.82 Antitrypanosomal activity against blood stream form Trypanosoma brucei brucei by... 21851087
Trypanosoma cruzi IC50 = 4040.0 nM 5.39 AntiTrypanosoma cruzi activity IC50 (uM) -
Leishmania infantum IC50 = 4060.0 nM 5.39 AntiLeishmania activity L. infantum (macrophages) IC50 (uM) -
Trypanosoma brucei brucei IC50 = 4500.0 nM 5.35 Antitrypanosomal activity against Trypanosoma brucei brucei 427 bloodstream form... 30647879
MRC5 EC50 = 5700.0 nM 5.24 Cytotoxicity against human MRC5 cells by resazurin fluorescence-based viability ... 21851087
HeLa IC50 = 15000.0 nM 4.82 Cytotoxicity against human HeLa cells assessed as reduction in cell viability af... 30647879

Literature References

PubMed DOI Target Context # Activities
30647879 10.1039/C8MD00319J Trypanosoma brucei brucei 4
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL4513149 Staphylococcus aureus 1
- 10.6019/CHEMBL4513149 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513149 Pseudomonas aeruginosa 1
- 10.6019/CHEMBL4513149 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513149 Escherichia coli 1
- 10.6019/CHEMBL4513149 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
30647879 10.1039/C8MD00319J HeLa 1
21851087 10.1021/jm200312v Trypanothione reductase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1
- 10.6019/CHEMBL3832761 NON-PROTEIN TARGET 1
- 10.6019/CHEMBL3832761 MRC5 1
21851087 10.1021/jm200312v MRC5 1

Data from ChEMBL 36 via Core Engine