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Compound Detail

CHEMBL3338088

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CC(=O)Oc1cc2c(cc1C(C)C)C(=O)C[C@H]1[C@](C)(CN3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)CCC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338088
Phase Preclinical
Structure Type MOL
InChI Key JNATXKVYQAJXTN-MEPYBHFYSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

625.4
MW (Da)
8.30
ALogP
5
HBA
0
HBD
80.8
PSA (Ų)
0.11
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H29Cl4NO5
MW 625.38
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.99

Activity Summary

IC50 3 meas. best 5.14
EC50 2 meas. best 4.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.14 5.14 7300.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.08 5.08 8300.0 1
Jurkat
CHEMBL397
 IC50 4.91 4.91 12300.0 1
Plasmodium falciparum
CHEMBL364
 EC50 4.82 4.82 15000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 7300.0 nM 5.14 Cytotoxicity against human HeLa cells assessed as cell growth inhibition after 4... 26638041
NON-PROTEIN TARGET IC50 = 8300.0 nM 5.08 Cytotoxicity against human U937 cells assessed as cell growth inhibition after 4... 26638041
Jurkat IC50 = 12300.0 nM 4.91 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition after... 26638041
Plasmodium falciparum EC50 = 15000.0 nM 4.82 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 25316317
Plasmodium falciparum EC50 = 15000.0 nM 4.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... 25316317

Literature References

PubMed DOI Target Context # Activities
25316317 10.1016/j.bmcl.2014.09.061 NON-PROTEIN TARGET 2
26638041 10.1016/j.ejmech.2015.11.009 Vero 2
26638041 10.1016/j.ejmech.2015.11.009 Jurkat 2
26638041 10.1016/j.ejmech.2015.11.009 HeLa 2
25316317 10.1016/j.bmcl.2014.09.061 Plasmodium falciparum 2
25316317 10.1016/j.bmcl.2014.09.061 BJ 1
25316317 10.1016/j.bmcl.2014.09.061 HEK293 1
26638041 10.1016/j.ejmech.2015.11.009 Fusarium oxysporum 1
26638041 10.1016/j.ejmech.2015.11.009 Aspergillus fumigatus 1
26638041 10.1016/j.ejmech.2015.11.009 Aspergillus flavus 1
26638041 10.1016/j.ejmech.2015.11.009 Aspergillus terreus 1
26638041 10.1016/j.ejmech.2015.11.009 Candida albicans 1
26638041 10.1016/j.ejmech.2015.11.009 Candida parapsilosis 1
26638041 10.1016/j.ejmech.2015.11.009 Candida tropicalis 1
25316317 10.1016/j.bmcl.2014.09.061 Raji 1
25316317 10.1016/j.bmcl.2014.09.061 HepG2 1
26638041 10.1016/j.ejmech.2015.11.009 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine