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Compound Detail

CHEMBL70488

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CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CN)CCC[C@]21C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70488
Phase Preclinical
Structure Type MOL
InChI Key JVVXZOOGOGPDRZ-SLFFLAALSA-N
17
Targets
24
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

285.5
MW (Da)
4.78
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H31N
MW 285.48
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.71

Activity Summary

IC50 18 meas. best 5.9
EC50 6 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HUVEC
CHEMBL613979
 IC50 5.9 5.9 1270.0 2
HeLa
CHEMBL399
 IC50 5.7 5.5067 2020.0 3
HT-29
CHEMBL384
 EC50 5.68 5.68 2100.0 1
NIH3T3
CHEMBL614822
 EC50 5.62 5.62 2400.0 1
HepG2
CHEMBL395
 IC50 5.59 5.59 2560.0 2
MCF7
CHEMBL387
 EC50 5.52 5.52 3000.0 1
A2780
CHEMBL614004
 EC50 5.42 5.42 3800.0 1
FaDu
CHEMBL612250
 EC50 5.41 5.41 3900.0 1
SW-1736
CHEMBL614773
 EC50 5.38 5.38 4200.0 1
EJ
CHEMBL614292
 IC50 5.32 5.32 4820.0 1
Jurkat
CHEMBL397
 IC50 5.31 5.31 4850.0 1
A549
CHEMBL392
 IC50 5.3 5.3 5020.0 2
L6
CHEMBL614793
 IC50 5.19 5.19 6500.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 5.13 5.13 7400.0 1
PC-3
CHEMBL390
 IC50 5.1 5.1 7880.0 1
5637
CHEMBL612565
 IC50 5.06 5.06 8700.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 5.02 5.02 9500.0 1
MCF7
CHEMBL387
 IC50 4.71 4.71 19450.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HUVEC IC50 = 1270.0 nM 5.9 Cytotoxicity against HUVEC assessed as reduction in cell viability after 36 hrs ... 29407970
HUVEC IC50 = 1270.0 nM 5.9 Cytotoxicity against HUVEC measured after 36 hrs by MTT assay 30746067
HeLa IC50 = 2020.0 nM 5.7 Antiproliferative activity against human HeLa cells after 36 hrs by MTT assay 29407970
HeLa IC50 = 2020.0 nM 5.7 Antineoplastic activity against human HeLa cells measured after 36 hrs by MTT as... 30746067
HT-29 EC50 = 2100.0 nM 5.68 Cytotoxicity against human HT-29 cells after 96 hrs by sulforhodamine-B assay 30056282
NIH3T3 EC50 = 2400.0 nM 5.62 Cytotoxicity against mouse NIH/3T3 cells after 96 hrs by sulforhodamine-B assay 30056282
HepG2 IC50 = 2560.0 nM 5.59 Antiproliferative activity against human HepG2 cells after 36 hrs by MTT assay 29407970
HepG2 IC50 = 2560.0 nM 5.59 Antineoplastic activity against human HepG2 cells measured after 36 hrs by MTT a... 30746067
MCF7 EC50 = 3000.0 nM 5.52 Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine-B assay 30056282
A2780 EC50 = 3800.0 nM 5.42 Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay 30056282
FaDu EC50 = 3900.0 nM 5.41 Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay 30056282
SW-1736 EC50 = 4200.0 nM 5.38 Cytotoxicity against human SW1736 cells after 96 hrs by sulforhodamine-B assay 30056282
EJ IC50 = 4820.0 nM 5.32 Cytotoxicity against human EJ cells assessed as growth inhibition after 72 hrs b... 23707051
Jurkat IC50 = 4850.0 nM 5.31 Cytotoxicity against human Jurkat cells assessed as growth inhibition after 72 h... 23707051
A549 IC50 = 5020.0 nM 5.3 Antiproliferative activity against human A549 cells after 36 hrs by MTT assay 29407970
A549 IC50 = 5020.0 nM 5.3 Antineoplastic activity against human A549 cells measured after 36 hrs by MTT as... 30746067
L6 IC50 = 6500.0 nM 5.19 Cytotoxicity against rat L6 cells after 72 hrs by AlamarBlue dye based fluorimet... 26849852
Trypanosoma cruzi IC50 = 7400.0 nM 5.13 Antitrypanosomal activity against trypomastigote form of Trypanosoma cruzi Tulah... 26849852
HeLa IC50 = 7680.0 nM 5.12 Cytotoxicity against human HeLa cells assessed as growth inhibition after 72 hrs... 23707051
PC-3 IC50 = 7880.0 nM 5.1 Cytotoxicity against human PC3 cells assessed as growth inhibition after 72 hrs ... 23707051

Literature References

PubMed DOI Target Context # Activities
10465550 10.1016/s0960-894x(99)00380-7 Mus musculus 18
29407970 10.1016/j.ejmech.2018.01.041 HepG2 13
23707051 10.1016/j.bmcl.2013.04.069 EJ 13
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.1039/C4MD00305E Amyloid-beta precursor protein 2
26241873 10.1016/j.ejmech.2015.07.034 HEK293 1
27318121 10.1016/j.ejmech.2016.06.004 Mus musculus 1
26849852 10.1021/acs.jnatprod.5b00990 Unchecked 1
26849852 10.1021/acs.jnatprod.5b00990 L6 1
26849852 10.1021/acs.jnatprod.5b00990 Trypanosoma cruzi 1
26849852 10.1021/acs.jnatprod.5b00990 Leishmania donovani 1
- 10.1039/C4MD00305E SH-SY5Y 1
26241873 10.1016/j.ejmech.2015.07.034 MDA-MB-231 1
10465550 10.1016/s0960-894x(99)00380-7 Pyruvate dehydrogenase kinase 1
26241873 10.1016/j.ejmech.2015.07.034 HepG2 1
23707051 10.1016/j.bmcl.2013.04.069 5637 1
23707051 10.1016/j.bmcl.2013.04.069 PC-3 1
23707051 10.1016/j.bmcl.2013.04.069 HeLa 1
23707051 10.1016/j.bmcl.2013.04.069 Jurkat 1
23707051 10.1016/j.bmcl.2013.04.069 ADMET 1

Data from ChEMBL 36 via Core Engine