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Compound Detail

CHEMBL277216

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C=CC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277216
Phase Preclinical
Structure Type MOL
InChI Key QIYVADSQYOZVJU-RNAPXVLBSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
3.15
ALogP
9
HBA
0
HBD
98.8
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24O9
MW 468.46
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 1.55

Activity Summary

IC50 6 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.96 7.96 11.0 1
K562/Adr
CHEMBL4296449
 IC50 7.96 7.96 11.0 1
HT-29
CHEMBL384
 IC50 6.67 6.67 213.0 1
P388
CHEMBL389
 IC50 6.67 6.67 213.0 1
A549
CHEMBL392
 IC50 6.67 6.67 213.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.67 6.67 213.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 11.0 nM 7.96 Cytotoxicity against human K562 cells incubated for 72 hrs by CCK8 assay 32992133
K562/Adr IC50 = 11.0 nM 7.96 Cytotoxicity against human K562/ADR cells incubated for 72 hrs by CCK8 assay 32992133
P388 IC50 = 213.0 nM 6.67 In vitro cytotoxicity against the P-388 (from DBA/2 mouse) neoplastic cell line 14980682
A549 IC50 = 213.0 nM 6.67 In vitro cytotoxicity against the A-549 (human lung carcinoma) neoplastic cell l... 14980682
HT-29 IC50 = 213.0 nM 6.67 In vitro cytotoxicity against the HT-29 (human colon carcinoma) neoplastic cell ... 14980682
SK-MEL-28 IC50 = 213.0 nM 6.67 In vitro cytotoxicity against MEL-28 (human malign melanoma) neoplastic cell lin... 14980682

Literature References

PubMed DOI Target Context # Activities
32992133 10.1016/j.ejmech.2020.112830 K562 2
32992133 10.1016/j.ejmech.2020.112830 K562/Adr 2
14980682 10.1016/j.bmcl.2003.12.039 P388 1
14980682 10.1016/j.bmcl.2003.12.039 A549 1
14980682 10.1016/j.bmcl.2003.12.039 HT-29 1
14980682 10.1016/j.bmcl.2003.12.039 SK-MEL-28 1
32992133 10.1016/j.ejmech.2020.112830 Unchecked 1

Data from ChEMBL 36 via Core Engine