Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL494669

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1cc(NCCN2CCCCC2)c2ccc3ccccc3c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494669
Phase Preclinical
Structure Type MOL
InChI Key QITUAKDIBCEXLI-UHFFFAOYSA-N
8
Targets
17
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

319.4
MW (Da)
4.59
ALogP
3
HBA
1
HBD
28.2
PSA (Ų)
0.71
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 C21H25N3
MW 319.45
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.39

Activity Summary

IC50 13 meas. best 6.9
EC50 4 meas. best 7.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 7.36 6.805 44.1 4
Plasmodium falciparum
CHEMBL364
 IC50 6.9 6.652 127.0 5
Leishmania infantum
CHEMBL612848
 IC50 6.08 6.08 840.9 1
Trypanosoma brucei brucei
CHEMBL612851
 IC50 6.01 5.81 969.7 2
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.0 6.0 1000.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.49 5.49 3270.9 1
DNA polymerase
CHEMBL3988586
 IC50 5.22 5.22 6000.0 1
Vaccinia virus
CHEMBL613493
 IC50 5.22 5.22 6000.0 1
MRC5
CHEMBL614181
 IC50 4.79 4.79 16112.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 44.1 nM 7.36 NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferati... 18579783
Plasmodium falciparum EC50 = 81.0 nM 7.09 NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation ... 18579783
Plasmodium falciparum IC50 = 127.0 nM 6.9 MMV: 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#11875-093) with Sodi... -
Plasmodium falciparum IC50 = 132.0 nM 6.88 MMV: Modified 3H-Hyoxanthine uptake assay; 1% O2, 5% CO2 in N2. -
Plasmodium falciparum IC50 = 219.0 nM 6.66 MMV: Modified 3H-Hyoxanthine uptake assay; RPMI 1640 (Invitrogen cat#23400-013) ... -
Plasmodium falciparum EC50 = 300.0 nM 6.52 MMV: Inhibition of Plasmodium falciparum 3D7 (EC50). -
Plasmodium falciparum IC50 = 308.9 nM 6.51 MMV: IC50 determined against P. falciparum Dd2-luc strain using a Malaria Sybr G... -
Plasmodium falciparum IC50 = 489.0 nM 6.31 MMV: 3H-Hyoxanthine uptake assay; 5% O2, 5% CO2 in N2. -
Plasmodium falciparum EC50 = 569.0 nM 6.25 MMV: Inhibition of Plasmodium falciparum K1 (EC50). -
Leishmania infantum IC50 = 840.9 nM 6.08 MMV: Inhibition of Leishmania infantum (MHOM/MA/BE/67) in vitro. -
Trypanosoma brucei brucei IC50 = 969.66 nM 6.01 MMV: Inhibition of Trypanosoma brucei brucei (Squib 427) (HAT in vitro). -
Trypanosoma brucei rhodesiense IC50 = 1000.0 nM 6.0 MMV: Inhibition of Trypanosoma brucei rhodesiense (STIB 900) (HAT in vitro). -
Trypanosoma brucei brucei IC50 = 2430.0 nM 5.61 DNDI: Inhibition of Human African Trypanosomiasis (HAT), STIB 795, in vitro -
Trypanosoma cruzi IC50 = 3270.88 nM 5.49 MMV: Inhibition of Trypanosoma cruzi (Tulahuen C4 LacZ) (Chagas in vitro). -
Vaccinia virus IC50 = 6000.0 nM 5.22 Inhibition of Vaccinia virus DNA synthesis in by rapid plate assay 18808105
DNA polymerase IC50 = 6000.0 nM 5.22 Inhibition Assay: A rapid plate DNA synthesis assay was performed using optimize... -
MRC5 IC50 = 16112.42 nM 4.79 MMV: Cytotoxicity against human fibroblasts (MRC-5) cells. -

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/CHEMBL3137381 Onchocerca lienalis 4
- 10.6019/CHEMBL3301550 Plasmodium falciparum 4
- 10.6019/CHEMBL2094260 Mycobacterium tuberculosis 4
- 10.6019/CHEMBL2363022 Schistosoma mansoni 3
- 10.6019/CHEMBL2028040 Plasmodium falciparum 3
- 10.6019/CHEMBL3301546 Saccharomyces cerevisiae 3
18808105 10.1021/jm800366g Vaccinia virus 3
- 10.6019/CHEMBL3301451 Plasmodium falciparum 2
18579783 10.1073/pnas.0802982105 Plasmodium falciparum 2
- 10.6019/CHEMBL3301458 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL2028040 Trypanosoma brucei brucei 1
- 10.6019/CHEMBL2094260 HepG2 1
- 10.6019/CHEMBL2028040 Trypanosoma brucei rhodesiense 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL2028040 Leishmania infantum 1
22096101 10.1126/science.1211936 Plasmodium yoelii 1
18579783 10.1073/pnas.0802982105 Huh-7 1

Data from ChEMBL 36 via Core Engine