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Compound Detail

CHEMBL2047345

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CCC/C=C1\OC(=O)C2=C[C@H]3CCC21[C@]1(OC(=O)C2=C1CCC=C2)[C@@H]3CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047345
Phase Preclinical
Structure Type MOL
InChI Key DZMFTLLDUYBHLI-SWCBZASASA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.92
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.65
QED
0
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 C24H28O4
MW 380.48
Aromatic Rings 0
Heavy Atoms 28
NP-Likeness 3.52

Activity Summary

IC50 3 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-LU-1
CHEMBL614913
 IC50 5.15 5.15 7100.0 1
HCT-15
CHEMBL612263
 IC50 4.98 4.98 10500.0 1
K562
CHEMBL385
 IC50 4.58 4.58 26600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-LU-1 IC50 = 7100.0 nM 5.15 Cytotoxicity against human SKLU1 cells assessed as growth inhibition after 48 hr... 22574648
HCT-15 IC50 = 10500.0 nM 4.98 Cytotoxicity against human HCT15 cells assessed as growth inhibition after 48 hr... 22574648
K562 IC50 = 26600.0 nM 4.58 Cytotoxicity against human K562 cells assessed as growth inhibition after 48 hrs... 22574648

Literature References

PubMed DOI Target Context # Activities
22574648 10.1021/np200645p K562 1
22574648 10.1021/np200645p HCT-15 1
22574648 10.1021/np200645p SK-LU-1 1

Data from ChEMBL 36 via Core Engine