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Compound Detail

CHEMBL4862637

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C[C@H]1[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](C2)C[C@@H](O)[C@@H]2[C@@H]3C[C@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4862637
Phase Preclinical
Structure Type MOL
InChI Key JZYCDNBRXQHIMA-GGWWRNHQSA-N
14
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

674.9
MW (Da)
6.68
ALogP
8
HBA
3
HBD
123.9
PSA (Ų)
0.21
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 C39H62O9
MW 674.92
Aromatic Rings 0
Heavy Atoms 48
NP-Likeness 3.13

Activity Summary

IC50 14 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H441
CHEMBL1075542
 IC50 6.92 6.92 120.0 1
OV-90
CHEMBL4296481
 IC50 6.92 6.92 120.0 1
Kasumi 1
CHEMBL613988
 IC50 6.8 6.8 160.0 1
786-0
CHEMBL613102
 IC50 6.7 6.7 200.0 1
HCT-116
CHEMBL394
 IC50 6.58 6.58 260.0 1
U2OS
CHEMBL615023
 IC50 6.47 6.47 340.0 1
HeLa
CHEMBL399
 IC50 6.41 6.41 390.0 1
A549
CHEMBL392
 IC50 6.24 6.24 570.0 1
PC-3
CHEMBL390
 IC50 6.2 6.2 630.0 1
RCC4
CHEMBL4483279
 IC50 6.17 6.17 670.0 1
U-87 MG
CHEMBL614247
 IC50 6.16 6.16 690.0 1
Jurkat
CHEMBL397
 IC50 5.67 5.67 2150.0 1
RCC4/VHL
CHEMBL4483265
 IC50 5.66 5.66 2200.0 1
MCF7
CHEMBL387
 IC50 5.38 5.38 4130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H441 IC50 = 120.0 nM 6.92 Anticancer activity against human NCI-H441 cells assessed as inhibition of cell ... 34399390
OV-90 IC50 = 120.0 nM 6.92 Anticancer activity against human OV-90 cells assessed as inhibition of cell pro... 34399390
Kasumi 1 IC50 = 160.0 nM 6.8 Anticancer activity against human Kasumi 1 cells assessed as inhibition of cell ... 34399390
786-0 IC50 = 200.0 nM 6.7 Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... 34399390
HCT-116 IC50 = 260.0 nM 6.58 Anticancer activity against human HCT-116 cells assessed as inhibition of cell p... 34399390
U2OS IC50 = 340.0 nM 6.47 Anticancer activity against human U2OS cells assessed as inhibition of cell prol... 34399390
HeLa IC50 = 390.0 nM 6.41 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 34399390
A549 IC50 = 570.0 nM 6.24 Anticancer activity against human A549 cells assessed as inhibition of cell prol... 34399390
PC-3 IC50 = 630.0 nM 6.2 Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... 34399390
RCC4 IC50 = 670.0 nM 6.17 Anticancer activity against human RCC4 cells assessed as inhibition of cell prol... 34399390
U-87 MG IC50 = 690.0 nM 6.16 Anticancer activity against human U-87 MG cells assessed as inhibition of cell p... 34399390
Jurkat IC50 = 2150.0 nM 5.67 Anticancer activity against human Jurkat cells assessed as inhibition of cell pr... 34399390
RCC4/VHL IC50 = 2200.0 nM 5.66 Anticancer activity against human RCC4/VHL cells assessed as inhibition of cell ... 34399390
MCF7 IC50 = 4130.0 nM 5.38 Anticancer activity against human MCF7 cells assessed as inhibition of cell prol... 34399390

Literature References

PubMed DOI Target Context # Activities
34399390 10.1016/j.ejmech.2021.113754 HeLa 1
34399390 10.1016/j.ejmech.2021.113754 PC-3 1
34399390 10.1016/j.ejmech.2021.113754 Jurkat 1
34399390 10.1016/j.ejmech.2021.113754 786-0 1
34399390 10.1016/j.ejmech.2021.113754 MCF7 1
34399390 10.1016/j.ejmech.2021.113754 NCI-H441 1
34399390 10.1016/j.ejmech.2021.113754 OV-90 1
34399390 10.1016/j.ejmech.2021.113754 HCT-116 1
34399390 10.1016/j.ejmech.2021.113754 RCC4 1
34399390 10.1016/j.ejmech.2021.113754 RCC4/VHL 1
34399390 10.1016/j.ejmech.2021.113754 U2OS 1
34399390 10.1016/j.ejmech.2021.113754 U-87 MG 1
34399390 10.1016/j.ejmech.2021.113754 Kasumi 1 1
34399390 10.1016/j.ejmech.2021.113754 A549 1

Data from ChEMBL 36 via Core Engine