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Compound Detail

CHEMBL5182991

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COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCC(C)(C)O)CC(=O)OC(C)C)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182991
Phase Preclinical
Structure Type MOL
InChI Key HKLTZGJAUWEFGX-SXBXJLEOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

559.7
MW (Da)
2.97
ALogP
10
HBA
2
HBD
124.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H41NO9
MW 559.66
Aromatic Rings 1
Heavy Atoms 40
NP-Likeness 1.82

Activity Summary

IC50 2 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.24 6.24 582.7 1
HeLa
CHEMBL399
 IC50 4.22 4.22 60600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 582.7 nM 6.24 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 35148094
HeLa IC50 = 60600.0 nM 4.22 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 35148094

Literature References

PubMed DOI Target Context # Activities
35148094 10.1021/acs.jnatprod.1c00888 HL-60 1
35148094 10.1021/acs.jnatprod.1c00888 HeLa 1

Data from ChEMBL 36 via Core Engine