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Compound Detail

CHEMBL597857

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Clc1ccc2[nH]c3c(NCCCN4CCOCC4)ncnc3c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL597857
Phase Preclinical
Structure Type MOL
InChI Key ULJISGNQAXNPOC-UHFFFAOYSA-N
6
Targets
16
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

345.8
MW (Da)
2.90
ALogP
5
HBA
2
HBD
66.1
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20ClN5O
MW 345.83
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.71

Activity Summary

IC50 12 meas. best 6.21
EC50 3 meas. best 6.96
Ki 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 6.96 6.6467 108.9 3
Plasmodium falciparum
CHEMBL364
 IC50 6.21 6.21 617.4 1
Unchecked
CHEMBL612545
 IC50 6.0 5.408 1000.0 5
Cruzipain
CHEMBL3563
 Ki 5.7 5.7 2000.0 1
Cruzipain
CHEMBL3563
 IC50 5.6 5.08 2500.0 3
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 5.41 5.41 3938.9 1
Insulin-degrading enzyme
CHEMBL1293287
 IC50 4.96 4.96 10854.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.67 4.67 21285.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 108.9 nM 6.96 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 152.5 nM 6.82 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 617.4 nM 6.21 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum EC50 = 700.0 nM 6.16 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Unchecked IC50 = 1000.0 nM 6.0 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 1100.0 nM 5.96 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Cruzipain Ki = 2000.0 nM 5.7 Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumari... 20540517
Cruzipain IC50 = 2500.0 nM 5.6 Inhibition of Trypanosoma cruzi Cruzain 30282318
Trypanosoma brucei rhodesiense IC50 = 3938.86 nM 5.41 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Unchecked IC50 = 7380.0 nM 5.13 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Unchecked IC50 = 7750.0 nM 5.11 MMV: Anti-babesial activity assay. Parasite pRBCs at 1% parasitemia were cultiva... -
Insulin-degrading enzyme IC50 = 10854.0 nM 4.96 PUBCHEM_BIOASSAY: Dose Response: Fluorescence polarization-based cell-based high... -
Unchecked IC50 = 14276.0 nM 4.84 PUBCHEM_BIOASSAY: Counterscreen for IDE inhibitors: Luminescence-based cell-base... -
Cruzipain IC50 = 15000.0 nM 4.82 Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-amidomethylc... 28215783
Cruzipain IC50 = 15000.0 nM 4.82 Inhibition of Trypanosoma cruzi Cruzain 30282318
Trypanosoma cruzi IC50 = 21284.99 nM 4.67 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301486 Unchecked 8
- 10.6019/CHEMBL3301472 Human immunodeficiency virus 1 7
- 10.6019/CHEMBL3301472 NON-PROTEIN TARGET 6
- 10.6019/CHEMBL3301464 Unchecked 4
- 10.6019/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
30282318 10.1016/j.ejmech.2018.08.079 Cruzipain 2
31284086 10.1016/j.ejmech.2019.06.062 Cruzipain 2
31284086 10.1016/j.ejmech.2019.06.062 Rhodesain 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL2448809 Plasmodium falciparum 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL2028040 Trypanosoma cruzi 1
- 10.6019/CHEMBL2028040 MRC5 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
20540517 10.1021/jm100488w Cruzipain 1

Data from ChEMBL 36 via Core Engine