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Compound Detail

CHEMBL4859691

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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]3CC[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 CHEMBL4859691
Phase Preclinical
Structure Type MOL
InChI Key ZTPKCMSHVVATOJ-JHWQQEMVSA-N
16
Targets
16
Activities
1
Assay Types
11
PK Parameters
18
Publications
0
Known Names

Molecular Properties

658.9
MW (Da)
7.71
ALogP
7
HBA
2
HBD
103.7
PSA (Ų)
0.22
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 C39H62O8
MW 658.92
Aromatic Rings 0
Heavy Atoms 47
NP-Likeness 2.88

Activity Summary

IC50 16 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 7.4 7.4 40.0 1
NCI-H441
CHEMBL1075542
 IC50 7.3 7.3 50.0 1
A549
CHEMBL392
 IC50 7.3 7.3 50.0 1
K562
CHEMBL385
 IC50 7.22 7.22 60.0 1
OV-90
CHEMBL4296481
 IC50 7.22 7.22 60.0 1
786-0
CHEMBL613102
 IC50 7.22 7.22 60.0 1
Kasumi 1
CHEMBL613988
 IC50 7.22 7.22 60.0 1
HCT-116
CHEMBL394
 IC50 6.89 6.89 130.0 1
HepG2
CHEMBL395
 IC50 6.77 6.77 170.0 1
PC-3
CHEMBL390
 IC50 6.58 6.58 260.0 1
U2OS
CHEMBL615023
 IC50 6.48 6.48 330.0 1
RCC4
CHEMBL4483279
 IC50 6.42 6.42 380.0 1
U-87 MG
CHEMBL614247
 IC50 6.38 6.38 420.0 1
MCF7
CHEMBL387
 IC50 6.03 6.03 930.0 1
Jurkat
CHEMBL397
 IC50 6.03 6.03 930.0 1
RCC4/VHL
CHEMBL4483265
 IC50 6.02 6.02 960.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10203.0 ng.hr.mL-1 Rattus norvegicus
AUC 10209.0 ng.hr.mL-1 Rattus norvegicus
AUC 4190.0 ng.hr.mL-1 Rattus norvegicus
AUC 4434.0 ng.hr.mL-1 Rattus norvegicus
CL 0.492 L/Kg.hr Rattus norvegicus
Cmax 1684.57 nM Rattus norvegicus
F 20.6 % Rattus norvegicus
MRT 0.704 hr Rattus norvegicus
T1/2 0.773 hr Rattus norvegicus
T1/2 0.824 hr Rattus norvegicus
Tmax 1.667 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 40.0 nM 7.4 Anticancer activity against human HeLa cells assessed as inhibition of cell prol... 34399390
NCI-H441 IC50 = 50.0 nM 7.3 Anticancer activity against human NCI-H441 cells assessed as inhibition of cell ... 34399390
A549 IC50 = 50.0 nM 7.3 Anticancer activity against human A549 cells assessed as inhibition of cell prol... 34399390
K562 IC50 = 60.0 nM 7.22 Anticancer activity against human K562 cells assessed as inhibition of cell prol... 34399390
786-0 IC50 = 60.0 nM 7.22 Anticancer activity against human 786-0 cells assessed as inhibition of cell pro... 34399390
OV-90 IC50 = 60.0 nM 7.22 Anticancer activity against human OV-90 cells assessed as inhibition of cell pro... 34399390
Kasumi 1 IC50 = 60.0 nM 7.22 Anticancer activity against human Kasumi 1 cells assessed as inhibition of cell ... 34399390
HCT-116 IC50 = 130.0 nM 6.89 Anticancer activity against human HCT-116 cells assessed as inhibition of cell p... 34399390
HepG2 IC50 = 170.0 nM 6.77 Anticancer activity against human HepG2 cells assessed as inhibition of cell pro... 34399390
PC-3 IC50 = 260.0 nM 6.58 Anticancer activity against human PC-3 cells assessed as inhibition of cell prol... 34399390
U2OS IC50 = 330.0 nM 6.48 Anticancer activity against human U2OS cells assessed as inhibition of cell prol... 34399390
RCC4 IC50 = 380.0 nM 6.42 Anticancer activity against human RCC4 cells assessed as inhibition of cell prol... 34399390
U-87 MG IC50 = 420.0 nM 6.38 Anticancer activity against human U-87 MG cells assessed as inhibition of cell p... 34399390
Jurkat IC50 = 930.0 nM 6.03 Anticancer activity against human Jurkat cells assessed as inhibition of cell pr... 34399390
MCF7 IC50 = 930.0 nM 6.03 Anticancer activity against human MCF7 cells assessed as inhibition of cell prol... 34399390
RCC4/VHL IC50 = 960.0 nM 6.02 Anticancer activity against human RCC4/VHL cells assessed as inhibition of cell ... 34399390

Literature References

PubMed DOI Target Context # Activities
34399390 10.1016/j.ejmech.2021.113754 ADMET 12
34399390 10.1016/j.ejmech.2021.113754 A549 2
34399390 10.1016/j.ejmech.2021.113754 HCT-116 1
34399390 10.1016/j.ejmech.2021.113754 Unchecked 1
34399390 10.1016/j.ejmech.2021.113754 Kasumi 1 1
34399390 10.1016/j.ejmech.2021.113754 U-87 MG 1
34399390 10.1016/j.ejmech.2021.113754 U2OS 1
34399390 10.1016/j.ejmech.2021.113754 RCC4/VHL 1
34399390 10.1016/j.ejmech.2021.113754 RCC4 1
34399390 10.1016/j.ejmech.2021.113754 HeLa 1
34399390 10.1016/j.ejmech.2021.113754 OV-90 1
34399390 10.1016/j.ejmech.2021.113754 NCI-H441 1
34399390 10.1016/j.ejmech.2021.113754 MCF7 1
34399390 10.1016/j.ejmech.2021.113754 786-0 1
34399390 10.1016/j.ejmech.2021.113754 Jurkat 1
34399390 10.1016/j.ejmech.2021.113754 PC-3 1
34399390 10.1016/j.ejmech.2021.113754 HepG2 1
34399390 10.1016/j.ejmech.2021.113754 K562 1

Data from ChEMBL 36 via Core Engine