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Compound Detail

CHEMBL4786803

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CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)NCCCCCC(=O)NO)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786803
Phase Preclinical
Structure Type MOL
InChI Key WKRPTRZYDNMKPW-MSUXHGRASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

598.9
MW (Da)
6.51
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H58N2O5
MW 598.87
Aromatic Rings 0
Heavy Atoms 43
NP-Likeness 2.26

Activity Summary

IC50 2 meas. best 5.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.06 5.06 8780.0 1
PC-3
CHEMBL390
 IC50 4.87 4.87 13590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 8780.0 nM 5.06 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 31883490
PC-3 IC50 = 13590.0 nM 4.87 Cytotoxicity against human PC-3 cells assessed as reduction in cell viability af... 31883490

Literature References

PubMed DOI Target Context # Activities
31883490 10.1016/j.ejmech.2019.111991 PC-3 1
31883490 10.1016/j.ejmech.2019.111991 HL-60 1

Data from ChEMBL 36 via Core Engine