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Compound Detail

CHEMBL474918

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O=C1/C(=C/c2ccc(Cl)cc2)CCC/C1=C\c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474918
Phase Preclinical
Structure Type MOL
InChI Key MNFGLQYSNLSOHP-UNZYHPAISA-N
6
Targets
8
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

343.2
MW (Da)
6.21
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.59
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16Cl2O
MW 343.25
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.46

Activity Summary

IC50 5 meas. best 5.44
Ki 2 meas. best 7.94
EC50 1 meas. best 4.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 7.94 7.94 11.4 1
Leishmania amazonensis
CHEMBL612877
 IC50 5.44 5.44 3600.0 1
HT-29
CHEMBL384
 IC50 5.11 5.11 7750.0 1
PC-3
CHEMBL390
 IC50 4.95 4.95 11310.0 1
PANC-1
CHEMBL614139
 IC50 4.93 4.93 11770.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.79 4.79 16200.0 1
Trypanosoma cruzi
CHEMBL368
 EC50 4.07 4.07 85300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 11.4 nM 7.94 Displacement of [125I]IMPY from amyloid beta (1 to 42) aggregate after 2 hrs by ... 21417461
Leishmania amazonensis IC50 = 3600.0 nM 5.44 Antiparasitic activity against promastigote form of Leishmania amazonensis MHOM/... 29920454
HT-29 IC50 = 7750.0 nM 5.11 Cytotoxicity against human HT-29 cells after 72 hrs by MTT assay 22551677
PC-3 IC50 = 11310.0 nM 4.95 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 22551677
PANC-1 IC50 = 11770.0 nM 4.93 Cytotoxicity against human PANC1 cells after 72 hrs by MTT assay 22551677
Trypanosoma cruzi IC50 = 16200.0 nM 4.79 Antiparasitic activity against epimastigote form of Trypanosoma cruzi Y assessed... 29920454
Trypanosoma cruzi EC50 = 85300.0 nM 4.07 Antiparasitic activity against trypomastigote form of Trypanosoma cruzi assessed... 29920454

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-013-0780-4 Unchecked 3
29920454 10.1016/j.ejmech.2018.06.031 Unchecked 3
29920454 10.1016/j.ejmech.2018.06.031 Trypanosoma cruzi 2
18952325 10.1016/j.ejmech.2008.09.026 Mycobacterium tuberculosis 2
19359068 10.1016/j.ejmech.2009.03.020 No relevant target 1
- 10.1007/s00044-012-0116-9 ADMET 1
22551677 10.1016/j.ejmech.2012.04.005 HT-29 1
22551677 10.1016/j.ejmech.2012.04.005 PANC-1 1
22551677 10.1016/j.ejmech.2012.04.005 PC-3 1
21417461 10.1021/jm101404k Unchecked 1
19359068 10.1016/j.ejmech.2009.03.020 Tyrosinase 1
19359068 10.1016/j.ejmech.2009.03.020 Radical scavenging activity 1
19359068 10.1016/j.ejmech.2009.03.020 RAW264.7 1
18952325 10.1016/j.ejmech.2008.09.026 Klebsiella pneumoniae 1
18952325 10.1016/j.ejmech.2008.09.026 Staphylococcus aureus 1
18952325 10.1016/j.ejmech.2008.09.026 Pseudomonas aeruginosa 1
18952325 10.1016/j.ejmech.2008.09.026 Escherichia coli 1
18952325 10.1016/j.ejmech.2008.09.026 Candida parapsilosis 1
18952325 10.1016/j.ejmech.2008.09.026 Aspergillus fumigatus 1
18952325 10.1016/j.ejmech.2008.09.026 Cryptococcus neoformans 1

Data from ChEMBL 36 via Core Engine