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Compound Detail

CHEMBL3142410

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Cl.Cl.O=[N+]([O-])c1ncn(CCCCN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142410
Phase Preclinical
Structure Type MOL
InChI Key KOMBIXMTXJZLIS-UHFFFAOYSA-N
Parent Compound CHEMBL1963351
Active Moiety CHEMBL1963351
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

412.4
MW (Da)
2.80
ALogP
7
HBA
0
HBD
80.3
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H25Cl2F3N6O2
MW 485.34
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.80

Activity Summary

IC50 4 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Trypanosoma cruzi
CHEMBL368
 IC50 6.38 6.38 412.0 1
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.92 5.92 1200.0 1
Leishmania donovani
CHEMBL367
 IC50 4.35 4.35 44450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Trypanosoma cruzi IC50 = 412.0 nM 6.38 Antitrypanosomal activity against blood stream form of Trypanosoma cruzi Tulahue... 22023653
Trypanosoma brucei rhodesiense IC50 = 1200.0 nM 5.92 Antitrypanosomal activity against blood stream form of Trypanosoma brucei rhodes... 22023653
Leishmania donovani IC50 = 44450.0 nM 4.35 Antileishmanial activity against Leishmania donovani MHOM-ET-67/L82 amastigotes ... 22023653

Literature References

PubMed DOI Target Context # Activities
22023653 10.1021/jm201215n Trypanosoma brucei brucei 4
22023653 10.1021/jm201215n Unchecked 3
22023653 10.1021/jm201215n Trypanosoma cruzi 2
22023653 10.1021/jm201215n Trypanosoma brucei rhodesiense 1
22023653 10.1021/jm201215n Leishmania donovani 1
22023653 10.1021/jm201215n L6 1
22023653 10.1021/jm201215n No relevant target 1
24012457 10.1016/j.bmc.2013.08.022 ADMET 1
24012457 10.1016/j.bmc.2013.08.022 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine