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Compound Detail

CHEMBL1684447

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CC(C)C1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1684447
Phase Preclinical
Structure Type MOL
InChI Key ZBTPPCPJLRFQAR-UHFFFAOYSA-N
Parent Compound CHEMBL322557
Active Moiety CHEMBL322557
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

278.4
MW (Da)
4.45
ALogP
2
HBA
1
HBD
38.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23ClN2
MW 314.86
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.36

Activity Summary

IC50 2 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma brucei
CHEMBL612849
 IC50 6.52 6.105 300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma brucei IC50 = 300.0 nM 6.52 Antitrypanosomal activity against Trypanosoma brucei 427 21315611
Trypanosoma brucei IC50 = 2060.0 nM 5.69 Trypanocidal activity against bloodstream form of Trypanosoma brucei 427 after 4... 21315611

Literature References

PubMed DOI Target Context # Activities
21315611 10.1016/j.bmc.2011.01.028 Trypanosoma brucei 3
21315611 10.1016/j.bmc.2011.01.028 L6 1

Data from ChEMBL 36 via Core Engine