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Compound Detail

CHEMBL539920

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COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(C)=O)N3[C@@H](O)[C@H](C2)N1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL539920
Phase Preclinical
Structure Type MOL
InChI Key QCUVHQFXYHRYHX-PIHYCAAOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

526.5
MW (Da)
0.13
ALogP
11
HBA
1
HBD
139.8
PSA (Ų)
0.40
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C27H30N2O9
MW 526.54
Aromatic Rings 0
Heavy Atoms 38
NP-Likeness 1.80

Activity Summary

IC50 3 meas. best 9.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 9.31 9.31 0.5 1
HCT-116
CHEMBL394
 IC50 9.24 9.24 0.6 1
QG-56
CHEMBL612268
 IC50 9.12 9.12 0.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 0.49 nM 9.31 Cytotoxicity against human DU-145 cells assessed as cell growth inhibition incub... 33333398
HCT-116 IC50 = 0.57 nM 9.24 Cytotoxicity against human HCT-116 cells assessed as cell growth inhibition incu... 33333398
QG-56 IC50 = 0.76 nM 9.12 Cytotoxicity against human QG-56 cells assessed as cell growth inhibition incuba... 33333398

Literature References

PubMed DOI Target Context # Activities
16632360 10.1016/j.bmcl.2006.03.042 A549 1
16632360 10.1016/j.bmcl.2006.03.042 HCT-116 1
19457672 10.1016/j.bmc.2009.05.009 HCT-116 1
19457672 10.1016/j.bmc.2009.05.009 QG-56 1
33333398 10.1016/j.ejmech.2020.113092 P388 1
33333398 10.1016/j.ejmech.2020.113092 NIH3T3 1
33333398 10.1016/j.ejmech.2020.113092 A549 1
33333398 10.1016/j.ejmech.2020.113092 Melanoma cell line 1
33333398 10.1016/j.ejmech.2020.113092 HT-29 1
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 DU-145 1

Data from ChEMBL 36 via Core Engine