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Compound Detail

CHEMBL376338

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C=C(C)[C@@H]1CC[C@]2(C)[C@H](CCC3=C4CC(C)(C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376338
Phase Preclinical
Structure Type MOL
InChI Key UPKROLOLJKAWPU-NFNMRRJISA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

440.7
MW (Da)
8.57
ALogP
1
HBA
1
HBD
37.3
PSA (Ų)
0.44
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C30H48O2
MW 440.71
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 2.84

Activity Summary

IC50 8 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.61 4.47 24800.0 4
KB
CHEMBL398
 IC50 4.56 4.56 27500.0 1
K562
CHEMBL385
 IC50 4.55 4.55 28000.0 1
MCF7
CHEMBL387
 IC50 4.43 4.43 37400.0 1
COLO 205
CHEMBL614561
 IC50 4.42 4.42 38100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 24800.0 nM 4.61 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
ADMET IC50 = 25900.0 nM 4.59 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 17346076
KB IC50 = 27500.0 nM 4.56 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
K562 IC50 = 28000.0 nM 4.55 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 36300.0 nM 4.44 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
MCF7 IC50 = 37400.0 nM 4.43 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 38100.0 nM 4.42 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 58000.0 nM 4.24 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076

Literature References

PubMed DOI Target Context # Activities
17346076 10.1021/np060631s ADMET 4
17346076 10.1021/np060631s KB 1
17346076 10.1021/np060631s K562 1
17346076 10.1021/np060631s MCF7 1
17346076 10.1021/np060631s COLO 205 1

Data from ChEMBL 36 via Core Engine