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Compound Detail

CHEMBL2047346

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CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@@H]2[C@@]2(OC(=O)C3=C2CCC=C3)[C@H]1CCC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047346
Phase Preclinical
Structure Type MOL
InChI Key TYSOMZQRYGBSKN-DRQJQJQISA-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 3.27

Activity Summary

IC50 3 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-LU-1
CHEMBL614913
 IC50 4.88 4.88 13200.0 1
HCT-15
CHEMBL612263
 IC50 4.35 4.35 44800.0 1
K562
CHEMBL385
 IC50 4.34 4.34 46100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-LU-1 IC50 = 13200.0 nM 4.88 Cytotoxicity against human SKLU1 cells assessed as growth inhibition after 48 hr... 22574648
HCT-15 IC50 = 44800.0 nM 4.35 Cytotoxicity against human HCT15 cells assessed as growth inhibition after 48 hr... 22574648
K562 IC50 = 46100.0 nM 4.34 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