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Compound Detail

CHEMBL2448747

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CC(C)Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2448747
Phase Preclinical
Structure Type MOL
InChI Key XVEIEUIURLFUMR-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

402.5
MW (Da)
5.45
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.47
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N4OS
MW 402.52
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.83

Activity Summary

IC50 6 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 9.72 9.6933 0.2 3
L6
CHEMBL614793
 IC50 4.46 4.29 34350.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 157.0 mL.min-1.g-1 Homo sapiens
T1/2 0.1833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 0.19 nM 9.72 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 0.2 nM 9.7 DNDI: Chagas in Vitro -
Trypanosoma cruzi IC50 = 0.22 nM 9.66 DNDI: Chagas in Vitro -
L6 IC50 = 34350.0 nM 4.46 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -
L6 IC50 = 51240.0 nM 4.29 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -
L6 IC50 = 75970.0 nM 4.12 DNDI: Cytotoxicity in vitro, against rat skeletal myoblast (L-6) cells -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2448688 Trypanosoma cruzi 9
- 10.6019/CHEMBL2448688 No relevant target 4
- 10.6019/CHEMBL2448688 L6 4
- 10.6019/CHEMBL2448688 ADMET 3
- 10.6019/CHEMBL2448688 Cytochrome P450 3A4 3

Data from ChEMBL 36 via Core Engine