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Compound Detail

CHEMBL2047348

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CCCC[C@@]12O[C@]34CCCC=C3C(=O)O[C@@]43[C@H](CCC)[C@H]4C=C(C(=O)N1[C@H](C)c1ccccc1)[C@]32CC4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047348
Phase Preclinical
Structure Type MOL
InChI Key YRKPFZHLARNAOY-JBMVHYNCSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

501.7
MW (Da)
6.40
ALogP
4
HBA
0
HBD
55.8
PSA (Ų)
0.41
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H39NO4
MW 501.67
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 1.96

Activity Summary

IC50 3 meas. best 5.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-LU-1
CHEMBL614913
 IC50 5.23 5.23 5900.0 1
HCT-15
CHEMBL612263
 IC50 5.07 5.07 8500.0 1
K562
CHEMBL385
 IC50 4.66 4.66 21700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-LU-1 IC50 = 5900.0 nM 5.23 Cytotoxicity against human SKLU1 cells assessed as growth inhibition after 48 hr... 22574648
HCT-15 IC50 = 8500.0 nM 5.07 Cytotoxicity against human HCT15 cells assessed as growth inhibition after 48 hr... 22574648
K562 IC50 = 21700.0 nM 4.66 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