Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL384220

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCCOC(=O)Nc1ccc(COC(=O)N2CO[C@@H]3[C@H](C)O[C@@H](O[C@H]4C[C@](O)(C(=O)CO)Cc5c(O)c6c(c(O)c54)C(=O)c4c(OC)cccc4C6=O)C[C@@H]32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL384220
Phase Preclinical
Structure Type MOL
InChI Key BRQYQUFFEUMFQX-QLQXTFHKSA-N
8
Targets
10
Activities
1
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

818.8
MW (Da)
4.42
ALogP
15
HBA
5
HBD
236.9
PSA (Ų)
0.10
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H46N2O15
MW 818.83
Aromatic Rings 3
Heavy Atoms 59
NP-Likeness 0.81

Activity Summary

IC50 10 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI/ADR-RES
CHEMBL613829
 IC50 8.52 6.9067 3.0 3
HepG2
CHEMBL395
 IC50 7.3 7.3 50.1 1
SHP77
CHEMBL612569
 IC50 7.3 7.3 50.1 1
DU-145
CHEMBL613508
 IC50 6.7 6.7 199.5 1
H9c2
CHEMBL614576
 IC50 6.2 6.2 631.0 1
Vero
CHEMBL391
 IC50 6.0 6.0 1000.0 1
SK-HEP1
CHEMBL614912
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.6 5.6 2511.9 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4 hr Sus scrofa

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI/ADR-RES IC50 = 3.0 nM 8.52 Cytotoxicity against doxorubicin-resistant human NCI/ADR-RES cells assessed as i... 26881291
SHP77 IC50 = 50.12 nM 7.3 Growth inhibition of SHP77 cells by crystal violet assay after 24 hrs 17125253
HepG2 IC50 = 50.12 nM 7.3 Growth inhibition of HepG2 cells by crystal violet assay after 24 hrs 17125253
DU-145 IC50 = 199.53 nM 6.7 Growth inhibition of DU145 cells by crystal violet assay after 24 hrs 17125253
NCI/ADR-RES IC50 = 316.23 nM 6.5 Growth inhibition of MCF7/Adr cells by crystal violet assay after 24 hrs 17125253
H9c2 IC50 = 630.96 nM 6.2 Growth inhibition of H9c2(2-1) cells by MTT assay after 24 hrs 17125253
SK-HEP1 IC50 = 1000.0 nM 6.0 Growth inhibition of SK-HEP-1 cells by crystal violet assay after 24 hrs 17125253
Vero IC50 = 1000.0 nM 6.0 Cytotoxicity against Vero cells by MTT assay after 24 hrs 17125253
NCI/ADR-RES IC50 = 2000.0 nM 5.7 Cytotoxicity against doxorubicin-resistant human NCI/ADR-RES cells assessed as i... 26881291
MCF7 IC50 = 2511.89 nM 5.6 Growth inhibition of MCF7 cells by crystal violet assay after 24 hrs 17125253

Literature References

PubMed DOI Target Context # Activities
19634903 10.1021/jm900694z Mus musculus 23
19634903 10.1021/jm900694z NON-PROTEIN TARGET 9
19634903 10.1021/jm900694z HepG2 5
26881291 10.1021/acs.jmedchem.5b01956 NCI/ADR-RES 4
19634903 10.1021/jm900694z Plasma 2
17125253 10.1021/jm060597e MCF7 1
17125253 10.1021/jm060597e NCI/ADR-RES 1
17125253 10.1021/jm060597e SHP77 1
17125253 10.1021/jm060597e DU-145 1
17125253 10.1021/jm060597e HepG2 1
17125253 10.1021/jm060597e SK-HEP1 1
17125253 10.1021/jm060597e H9c2 1
17125253 10.1021/jm060597e Vero 1
17125253 10.1021/jm060597e Plasma 1
19634903 10.1021/jm900694z NCI-H460 1
26881291 10.1021/acs.jmedchem.5b01956 ADMET 1

Data from ChEMBL 36 via Core Engine