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Compound Detail

CHEMBL4634483

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Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(-c3ccc(Cl)cc3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4634483
Phase Preclinical
Structure Type MOL
InChI Key IJSDNULBQHJOOO-MIGQKNRLSA-N
11
Targets
12
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

376.8
MW (Da)
0.79
ALogP
8
HBA
4
HBD
126.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H17ClN4O4
MW 376.80
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.31

Activity Summary

IC50 12 meas. best 6.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.27 6.27 540.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.43 5.43 3710.0 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 5.41 5.41 3890.0 1
LN-229
CHEMBL4296459
 IC50 4.49 4.49 32600.0 1
Unchecked
CHEMBL612545
 IC50 4.46 4.46 35100.0 1
HL-60
CHEMBL383
 IC50 4.42 4.42 37900.0 1
Z-138
CHEMBL4483276
 IC50 4.4 4.4 40200.0 1
NCI-H460
CHEMBL396
 IC50 4.34 4.34 45900.0 1
K562
CHEMBL385
 IC50 4.32 4.32 47800.0 1
CAPAN-1
CHEMBL614536
 IC50 4.25 4.25 56700.0 1
HCT-116
CHEMBL394
 IC50 4.23 4.23 59300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 540.0 nM 6.27 Antitrypanosomal activity against Trypanosoma cruzi infected in human MRC-5 SV2 ... 33385837
Trypanosoma brucei rhodesiense IC50 = 3710.0 nM 5.43 Antitrypanosomal activity against Trypanosoma brucei rhodesiense 33385837
Trypanosoma brucei brucei IC50 = 3890.0 nM 5.41 Antitrypanosomal activity against Trypanosoma brucei brucei 33385837
LN-229 IC50 = 32600.0 nM 4.49 Antiproliferative activity against human LN229 cells assessed as reduction in ce... 32832030
Unchecked IC50 = 35100.0 nM 4.46 Antiproliferative activity against human DND41 cells assessed as reduction in ce... 32832030
HL-60 IC50 = 37900.0 nM 4.42 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 32832030
Z-138 IC50 = 40200.0 nM 4.4 Antiproliferative activity against human Z138 cells assessed as reduction in cel... 32832030
NCI-H460 IC50 = 45900.0 nM 4.34 Antiproliferative activity against human NCI-H460 cells assessed as reduction in... 32832030
K562 IC50 = 47800.0 nM 4.32 Antiproliferative activity against human K562 cells assessed as reduction in cel... 32832030
CAPAN-1 IC50 = 56700.0 nM 4.25 Antiproliferative activity against human Capan1 cells assessed as reduction in c... 32832030
HCT-116 IC50 = 59300.0 nM 4.23 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 32832030

Literature References

PubMed DOI Target Context # Activities
32832030 10.1021/acsmedchemlett.0c00269 LN-229 1
32832030 10.1021/acsmedchemlett.0c00269 CAPAN-1 1
32832030 10.1021/acsmedchemlett.0c00269 HCT-116 1
32832030 10.1021/acsmedchemlett.0c00269 NCI-H460 1
32832030 10.1021/acsmedchemlett.0c00269 Unchecked 1
32832030 10.1021/acsmedchemlett.0c00269 HL-60 1
32832030 10.1021/acsmedchemlett.0c00269 K562 1
32832030 10.1021/acsmedchemlett.0c00269 Z-138 1
33385837 10.1016/j.ejmech.2020.113101 Trypanosoma brucei brucei 1
33385837 10.1016/j.ejmech.2020.113101 Trypanosoma brucei rhodesiense 1
33385837 10.1016/j.ejmech.2020.113101 Trypanosoma cruzi 1
33385837 10.1016/j.ejmech.2020.113101 Leishmania infantum 1
33385837 10.1016/j.ejmech.2020.113101 Unchecked 1
33385837 10.1016/j.ejmech.2020.113101 Macrophage 1

Data from ChEMBL 36 via Core Engine