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Compound Detail

CHEMBL375698

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CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL375698
Phase Preclinical
Structure Type MOL
InChI Key RQBNSDSKUAGBOI-WODPVNBQSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

460.7
MW (Da)
6.74
ALogP
3
HBA
2
HBD
49.7
PSA (Ų)
0.48
QED
1
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 C30H52O3
MW 460.74
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 3.00

Activity Summary

IC50 8 meas. best 4.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 4.54 4.3175 28600.0 4
KB
CHEMBL398
 IC50 4.36 4.36 43400.0 1
K562
CHEMBL385
 IC50 4.31 4.31 48500.0 1
MCF7
CHEMBL387
 IC50 4.24 4.24 57900.0 1
COLO 205
CHEMBL614561
 IC50 4.17 4.17 67500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 28600.0 nM 4.54 Cytotoxicity against human colchicine-resistant KBC2 cells in presence of 2.5 uM... 17346076
KB IC50 = 43400.0 nM 4.36 Cytotoxicity against human KB cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 45200.0 nM 4.34 Cytotoxicity against human doxorubicin-resistant K562/Adr cells in presence of 1... 17346076
K562 IC50 = 48500.0 nM 4.31 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 55300.0 nM 4.26 Cytotoxicity against human colchicine-resistant KBC2 cells after 48 hrs by MTT a... 17346076
MCF7 IC50 = 57900.0 nM 4.24 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 17346076
COLO 205 IC50 = 67500.0 nM 4.17 Cytotoxicity against human COLON205 cells after 48 hrs by MTT assay 17346076
ADMET IC50 = 73900.0 nM 4.13 Cytotoxicity against human doxorubicin-resistant K562/Adr cells after 48 hrs by ... 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
24547740 10.1021/np400700g HepG2 1
24547740 10.1021/np400700g MCF7 1
24547740 10.1021/np400700g A549 1
24547740 10.1021/np400700g RAW264.7 1

Data from ChEMBL 36 via Core Engine