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Compound Detail

CHEMBL493292

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CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493292
Phase Preclinical
Structure Type MOL
InChI Key HXUGFWPUKFLHGG-BRUQSGSRSA-N
7
Targets
12
Activities
1
Assay Types
1
PK Parameters
18
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.79
ALogP
5
HBA
1
HBD
77.2
PSA (Ų)
0.24
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H41NO5
MW 459.63
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 1.48

Activity Summary

IC50 12 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.0 7.0 100.0 3
JVM-2
CHEMBL2366359
 IC50 6.89 6.89 130.0 2
OVCAR-3
CHEMBL614213
 IC50 5.7 5.7 1980.0 1
WiDr
CHEMBL614647
 IC50 5.7 5.695 2000.0 2
PC-3
CHEMBL390
 IC50 5.68 5.675 2100.0 2
MCF7
CHEMBL387
 IC50 5.64 5.64 2290.0 1
A549
CHEMBL392
 IC50 5.33 5.33 4650.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1200.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human JeKo1 cells after 72 hrs by XTT colorimetric assay 18788726
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human JeKo1 cells after 72 hrs by XTT assay 19877647
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human JeKo1 cells after 72 hrs by MTT assay 24325474
JVM-2 IC50 = 130.0 nM 6.89 Cytotoxicity against human JVM2 cells after 72 hrs by XTT colorimetric assay 18788726
JVM-2 IC50 = 130.0 nM 6.89 Cytotoxicity against human JVM2 cells after 72 hrs by XTT assay 19877647
OVCAR-3 IC50 = 1980.0 nM 5.7 Cytotoxicity against human OVCAR-3 cells after 72 hrs by XTT colorimetric assay 18788726
WiDr IC50 = 2000.0 nM 5.7 Cytotoxicity against human WiDr cells after 72 hrs by XTT assay 19877647
WiDr IC50 = 2030.0 nM 5.69 Cytotoxicity against human WiDr cells after 72 hrs by XTT colorimetric assay 18788726
PC-3 IC50 = 2100.0 nM 5.68 Cytotoxicity against human PC3 cells after 72 hrs by XTT assay 19877647
PC-3 IC50 = 2120.0 nM 5.67 Cytotoxicity against human PC3 cells after 72 hrs by XTT colorimetric assay 18788726
MCF7 IC50 = 2290.0 nM 5.64 Cytotoxicity against human MCF7 cells after 72 hrs by XTT colorimetric assay 18788726
A549 IC50 = 4650.0 nM 5.33 Cytotoxicity against human A549 cells after 72 hrs by XTT colorimetric assay 18788726

Literature References

PubMed DOI Target Context # Activities
19877647 10.1021/jm901215m JVM-2 1
24325474 10.1021/jm401370h Plasma 1
24325474 10.1021/jm401370h Unchecked 1
24325474 10.1021/jm401370h HeLa 1
24325474 10.1021/jm401370h SK-MEL-2 1
24325474 10.1021/jm401370h No relevant target 1
24325474 10.1021/jm401370h NON-PROTEIN TARGET 1
19877647 10.1021/jm901215m No relevant target 1
19877647 10.1021/jm901215m NON-PROTEIN TARGET 1
18788726 10.1021/jm8006195 JVM-2 1
19877647 10.1021/jm901215m PC-3 1
19877647 10.1021/jm901215m WiDr 1
18788726 10.1021/jm8006195 NON-PROTEIN TARGET 1
18788726 10.1021/jm8006195 WiDr 1
18788726 10.1021/jm8006195 PC-3 1
18788726 10.1021/jm8006195 OVCAR-3 1
18788726 10.1021/jm8006195 MCF7 1
18788726 10.1021/jm8006195 A549 1

Data from ChEMBL 36 via Core Engine