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Compound Detail

CHEMBL1232057

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N=C(N)c1ccc(-c2ccc(-c3nc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1232057
Phase Preclinical
Structure Type MOL
InChI Key MIMVUHYHAXPADM-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

354.4
MW (Da)
3.47
ALogP
3
HBA
5
HBD
128.4
PSA (Ų)
0.28
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 C21H18N6
MW 354.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.57

Activity Summary

IC50 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 9.3 9.3 0.5 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 8.11 8.11 7.7 2
L6
CHEMBL614793
 IC50 4.77 4.77 17000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 0.5 nM 9.3 Antiparasitic activity against Plasmodium falciparum K1 21421317
Plasmodium falciparum IC50 = 0.5 nM 9.3 Antiparasitic activity against Plasmodium falciparum K1 20031421
Trypanosoma brucei rhodesiense IC50 = 7.7 nM 8.11 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 21421317
Trypanosoma brucei rhodesiense IC50 = 7.7 nM 8.11 Antiparasitic activity against Trypanosoma brucei rhodesiense STIB900 20031421
L6 IC50 = 17000.0 nM 4.77 Cytotoxicity against rat L6 cells 21421317
L6 IC50 = 17000.0 nM 4.77 Cytotoxicity against rat L6 cells 20031421

Literature References

PubMed DOI Target Context # Activities
21421317 10.1016/j.bmc.2011.02.045 Unchecked 2
20031421 10.1016/j.bmc.2009.12.011 Unchecked 2
21421317 10.1016/j.bmc.2011.02.045 Plasmodium falciparum 1
21421317 10.1016/j.bmc.2011.02.045 Trypanosoma brucei rhodesiense 1
21421317 10.1016/j.bmc.2011.02.045 L6 1
21421317 10.1016/j.bmc.2011.02.045 Poly(dA-dT)oligonucleotide 1
20031421 10.1016/j.bmc.2009.12.011 Poly(dA-dT)oligonucleotide 1
20031421 10.1016/j.bmc.2009.12.011 L6 1
20031421 10.1016/j.bmc.2009.12.011 Trypanosoma brucei rhodesiense 1
20031421 10.1016/j.bmc.2009.12.011 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine