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

CHEMBL5191895

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
C/C=C(/C)C(=O)OC[C@H]1c2c(c(O)c(C)c3c2OCO3)C[C@H]2[C@H]3C4=C(C[C@@H]([C@H](C#N)N12)N3C)C(=O)C(C)=C(OC)C4=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191895
Phase Preclinical
Structure Type MOL
InChI Key IQJUBXHJLWZKIQ-VUDUHCEQSA-N
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
2.55
ALogP
11
HBA
1
HBD
138.6
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C31H33N3O8
MW 575.62
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 2.38

Activity Summary

IC50 7 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 8.33 8.33 4.7 1
HCT-116
CHEMBL394
 IC50 7.41 7.25 39.0 2
DU-145
CHEMBL613508
 IC50 7.3 7.3 50.0 1
QG-56
CHEMBL612268
 IC50 7.11 7.11 77.0 1
ASPC1
CHEMBL612588
 IC50 7.01 7.01 98.0 1
A549
CHEMBL392
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 4.7 nM 8.33 Cytotoxicity against human T47D cells assessed as cell growth inhibition 33333398
HCT-116 IC50 = 39.0 nM 7.41 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition 33333398
DU-145 IC50 = 50.0 nM 7.3 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 36631738
QG-56 IC50 = 77.0 nM 7.11 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition 33333398
HCT-116 IC50 = 82.0 nM 7.09 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i... 36631738
ASPC1 IC50 = 98.0 nM 7.01 Cytotoxicity against human ASPC1 cells assessed as cell growth inhibition 33333398
A549 IC50 = 25000.0 nM 4.6 Cytotoxicity against human A549 cells assessed as cell viability measured after ... 39270448

Literature References

PubMed DOI Target Context # Activities
33333398 10.1016/j.ejmech.2020.113092 HCT-116 1
33333398 10.1016/j.ejmech.2020.113092 QG-56 1
33333398 10.1016/j.ejmech.2020.113092 T47D 1
33333398 10.1016/j.ejmech.2020.113092 ASPC1 1
36631738 10.1021/acs.jnatprod.2c00974 DU-145 1
36631738 10.1021/acs.jnatprod.2c00974 HCT-116 1
39270448 10.1016/j.ejmech.2024.116850 A549 1

Data from ChEMBL 36 via Core Engine