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Compound Detail

CHEMBL4750111

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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)NCCCCC(=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 CHEMBL4750111
Phase Preclinical
Structure Type MOL
InChI Key KMQPHNMWOBJPOR-NFPILXQNSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

584.8
MW (Da)
6.12
ALogP
5
HBA
4
HBD
115.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H56N2O5
MW 584.84
Aromatic Rings 0
Heavy Atoms 42
NP-Likeness 2.29

Activity Summary

IC50 2 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.81 4.81 15450.0 1
PC-3
CHEMBL390
 IC50 4.73 4.73 18510.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 15450.0 nM 4.81 Antiproliferative activity against human HL-60 cells assessed as cell growth inh... 31883490
PC-3 IC50 = 18510.0 nM 4.73 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