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Compound Detail

CHEMBL3338085

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CC(C)c1cc2c(cc1O)[C@@]1(C)CCC[C@@](C)(CN)[C@@H]1CC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3338085
Phase Preclinical
Structure Type MOL
InChI Key MRTGCOKRELAKPS-SLFFLAALSA-N
10
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

301.5
MW (Da)
4.48
ALogP
2
HBA
2
HBD
46.2
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H31NO
MW 301.47
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 2.17

Activity Summary

EC50 9 meas. best 5.18
IC50 2 meas. best 4.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 5.18 5.0 6670.0 2
MCF7
CHEMBL387
 EC50 5.05 5.05 8900.0 1
HT-29
CHEMBL384
 EC50 5.02 5.02 9500.0 1
FaDu
CHEMBL612250
 EC50 4.94 4.94 11500.0 1
SW-1736
CHEMBL614773
 EC50 4.87 4.87 13600.0 1
A2780
CHEMBL614004
 EC50 4.76 4.76 17300.0 1
BJ
CHEMBL614358
 EC50 4.76 4.76 17430.0 1
NIH3T3
CHEMBL614822
 EC50 4.66 4.66 22000.0 1
Vero
CHEMBL391
 IC50 4.4 4.4 39800.0 1
Jurkat
CHEMBL397
 IC50 4.31 4.31 49400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 6670.0 nM 5.18 Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 as... 25316317
MCF7 EC50 = 8900.0 nM 5.05 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay 30056282
HT-29 EC50 = 9500.0 nM 5.02 Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay 30056282
FaDu EC50 = 11500.0 nM 4.94 Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay 30056282
SW-1736 EC50 = 13600.0 nM 4.87 Cytotoxicity against human SW1736 cells after 96 hrs by sulforhodamine-B assay 30056282
Plasmodium falciparum EC50 = 15000.0 nM 4.82 Antimalarial activity against chloroquine-resistant Plasmodium falciparum K1 ass... 25316317
BJ EC50 = 17430.0 nM 4.76 Cytotoxicity against human BJ cells 25316317
A2780 EC50 = 17300.0 nM 4.76 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 30056282
NIH3T3 EC50 = 22000.0 nM 4.66 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay 30056282
Vero IC50 = 39800.0 nM 4.4 Cytotoxicity against African green monkey Vero cells assessed as cell growth inh... 26638041
Jurkat IC50 = 49400.0 nM 4.31 Cytotoxicity against human Jurkat cells assessed as cell growth inhibition after... 26638041

Literature References

PubMed DOI Target Context # Activities
25316317 10.1016/j.bmcl.2014.09.061 NON-PROTEIN TARGET 2
25316317 10.1016/j.bmcl.2014.09.061 Plasmodium falciparum 2
26638041 10.1016/j.ejmech.2015.11.009 Jurkat 2
30056282 10.1016/j.ejmech.2018.07.051 SW-1736 1
30056282 10.1016/j.ejmech.2018.07.051 A2780 1
30056282 10.1016/j.ejmech.2018.07.051 MCF7 1
30056282 10.1016/j.ejmech.2018.07.051 NIH3T3 1
26638041 10.1016/j.ejmech.2015.11.009 Vero 1
26638041 10.1016/j.ejmech.2015.11.009 NON-PROTEIN TARGET 1
26638041 10.1016/j.ejmech.2015.11.009 HeLa 1
26638041 10.1016/j.ejmech.2015.11.009 Candida tropicalis 1
26638041 10.1016/j.ejmech.2015.11.009 Candida parapsilosis 1
26638041 10.1016/j.ejmech.2015.11.009 Candida albicans 1
26638041 10.1016/j.ejmech.2015.11.009 Aspergillus terreus 1
26638041 10.1016/j.ejmech.2015.11.009 Aspergillus flavus 1
26638041 10.1016/j.ejmech.2015.11.009 Aspergillus fumigatus 1
26638041 10.1016/j.ejmech.2015.11.009 Fusarium oxysporum 1
25316317 10.1016/j.bmcl.2014.09.061 HEK293 1
25316317 10.1016/j.bmcl.2014.09.061 BJ 1
25316317 10.1016/j.bmcl.2014.09.061 Raji 1

Data from ChEMBL 36 via Core Engine