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Compound Detail

CHEMBL5169402

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C/C=C(/C)C(=O)OC[C@H]1c2c(c(OC(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 CHEMBL5169402
Phase Preclinical
Structure Type MOL
InChI Key FMTJPQKNNAGUKI-RKVQHWSPSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

617.7
MW (Da)
2.77
ALogP
12
HBA
0
HBD
144.7
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H35N3O9
MW 617.66
Aromatic Rings 1
Heavy Atoms 45
NP-Likeness 2.19

Activity Summary

IC50 6 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
T47D
CHEMBL614361
 IC50 8.0 8.0 10.0 1
HCT-116
CHEMBL394
 IC50 7.5 7.485 32.0 2
DU-145
CHEMBL613508
 IC50 7.5 7.5 32.0 1
QG-56
CHEMBL612268
 IC50 7.1 7.1 79.0 1
ASPC1
CHEMBL612588
 IC50 6.92 6.92 120.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
T47D IC50 = 10.0 nM 8.0 Cytotoxicity against human T47D cells assessed as cell growth inhibition 33333398
DU-145 IC50 = 32.0 nM 7.5 Cytotoxicity against human DU-145 cells assessed as inhibition of cell growth in... 36631738
HCT-116 IC50 = 32.0 nM 7.5 Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth i... 36631738
HCT-116 IC50 = 34.0 nM 7.47 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition 33333398
QG-56 IC50 = 79.0 nM 7.1 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition 33333398
ASPC1 IC50 = 120.0 nM 6.92 Cytotoxicity against human ASPC1 cells assessed as cell growth inhibition 33333398

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

Data from ChEMBL 36 via Core Engine