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Compound Detail

CHEMBL3637894

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O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3637894
Phase Preclinical
Structure Type MOL
InChI Key LAQYAAXZGKIYMG-UHFFFAOYSA-N
9
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

522.0
MW (Da)
5.02
ALogP
7
HBA
2
HBD
88.6
PSA (Ų)
0.34
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClFN5O3
MW 521.98
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.12

Activity Summary

IC50 8 meas. best 6.93
EC50 7 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
BT-474
CHEMBL614529
 IC50 6.93 6.93 117.0 1
AU565
CHEMBL1075393
 IC50 6.89 6.89 130.0 1
Plasmodium falciparum
CHEMBL364
 EC50 6.3 6.01 500.0 3
Trypanosoma cruzi
CHEMBL368
 IC50 6.02 6.02 950.0 1
Trypanosoma brucei
CHEMBL612849
 IC50 5.51 5.395 3070.0 2
Trypanosoma brucei brucei
CHEMBL612851
 EC50 5.51 5.51 3100.0 1
Leishmania major
CHEMBL612879
 EC50 5.25 5.17 5620.0 2
Trypanosoma cruzi
CHEMBL368
 EC50 5.16 5.16 6900.0 1
MCF7
CHEMBL387
 IC50 5.1 5.1 7969.0 1
MDA-MB-231
CHEMBL400
 IC50 4.94 4.94 11600.0 1
Leishmania major
CHEMBL612879
 IC50 4.91 4.91 12370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
BT-474 IC50 = 117.0 nM 6.93 Antiproliferative activity against human BT474 cells assessed as reduction in ce... 33314925
AU565 IC50 = 130.0 nM 6.89 Antiproliferative activity against human AU565 cells assessed as reduction in ce... 33314925
Plasmodium falciparum EC50 = 500.0 nM 6.3 Antiparasitic activity against Plasmodium falciparum D6 assessed as growth inhib... 29049963
Trypanosoma cruzi IC50 = 950.0 nM 6.02 AntiTrypanosoma cruzi activity IC50 (uM) -
Plasmodium falciparum EC50 = 1100.0 nM 5.96 Antiparasitic activity against Plasmodium falciparum C235 assessed as growth inh... 29049963
Plasmodium falciparum EC50 = 1700.0 nM 5.77 Antiparasitic activity against Plasmodium falciparum W2 assessed as growth inhib... 29049963
Trypanosoma brucei brucei EC50 = 3100.0 nM 5.51 Antiparasitic activity against Trypanosoma brucei brucei 427 after 48 hrs by Pre... 29049963
Trypanosoma brucei IC50 = 3070.0 nM 5.51 AntiTrypanosoma brucei activity T. b. rhodesiense IC50 (uM) -
Trypanosoma brucei IC50 = 5310.0 nM 5.28 AntiTrypanosoma brucei activity T. b. brucei IC50 (uM) -
Leishmania major EC50 = 5620.0 nM 5.25 Antiparasitic activity against Leishmania major promastigotes after 44 hrs by al... 29049963
Trypanosoma cruzi EC50 = 6900.0 nM 5.16 Antiparasitic activity against Trypanosoma cruzi infected in mouse 3T3 cells ass... 29049963
MCF7 IC50 = 7969.0 nM 5.1 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33314925
Leishmania major EC50 = 8110.0 nM 5.09 Antiparasitic activity against Leishmania major amastigotes infected in mouse RA... 29049963
MDA-MB-231 IC50 = 11600.0 nM 4.94 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 33314925
Leishmania major IC50 = 12370.0 nM 4.91 AntiLeishmania activity L. major IC50 (uM) -

Literature References

PubMed DOI Target Context # Activities
29049963 10.1016/j.ejmech.2017.10.007 Plasmodium falciparum 3
29049963 10.1016/j.ejmech.2017.10.007 No relevant target 3
- 10.6019/CHEMBL3832761 Trypanosoma brucei 2
29049963 10.1016/j.ejmech.2017.10.007 Leishmania major 2
29049963 10.1016/j.ejmech.2017.10.007 Trypanosoma brucei brucei 2
29049963 10.1016/j.ejmech.2017.10.007 ADMET 2
29049963 10.1016/j.ejmech.2017.10.007 Trypanosoma cruzi 2
33314925 10.1021/acs.jmedchem.0c01647 AU565 1
- 10.6019/CHEMBL3832761 MRC5 1
- 10.6019/CHEMBL4513149 Candida albicans 1
- 10.6019/CHEMBL4513101 Naegleria gruberi 1
29049963 10.1016/j.ejmech.2017.10.007 NIH3T3 1
29049963 10.1016/j.ejmech.2017.10.007 HepG2 1
29049963 10.1016/j.ejmech.2017.10.007 Hepatocyte 1
- 10.6019/CHEMBL3987221 Porphobilinogen deaminase 1
- 10.6019/CHEMBL3987221 Ferrochelatase, mitochondrial 1
- 10.6019/CHEMBL3832761 HepG2 1
- 10.6019/CHEMBL3832761 Leishmania infantum 1
- 10.6019/CHEMBL3832761 Leishmania major 1
- 10.6019/CHEMBL3832761 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine