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Compound Detail

CHEMBL2408021

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4C(=O)C5=C(CCCC5)C4=O)c(O)ccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2408021
Phase Preclinical
Structure Type MOL
InChI Key HWSPJWHPRGKXQK-LJAQVGFWSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
2.52
ALogP
9
HBA
2
HBD
139.0
PSA (Ų)
0.31
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25N3O7
MW 527.53
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness 0.77

Activity Summary

IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MOLT-4
CHEMBL614177
 IC50 7.82 7.82 15.0 1
A2780
CHEMBL614004
 IC50 7.39 7.39 41.0 1
PC-3
CHEMBL390
 IC50 6.99 6.99 103.0 1
MCF7
CHEMBL387
 IC50 6.8 6.8 159.0 1
HeLa
CHEMBL399
 IC50 6.67 6.67 214.0 1
A549
CHEMBL392
 IC50 6.46 6.46 346.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MOLT-4 IC50 = 15.0 nM 7.82 Cytotoxicity against human MOLT4 cells after 72 hrs by MTT assay 24900725
A2780 IC50 = 41.0 nM 7.39 Cytotoxicity against human A2780 cells after 72 hrs by MTT assay 24900725
PC-3 IC50 = 103.0 nM 6.99 Cytotoxicity against human PC3 cells after 72 hrs by MTT assay 24900725
MCF7 IC50 = 159.0 nM 6.8 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 24900725
HeLa IC50 = 214.0 nM 6.67 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 24900725
A549 IC50 = 346.0 nM 6.46 Cytotoxicity against human A549 cells after 72 hrs by MTT assay 24900725

Literature References

PubMed DOI Target Context # Activities
24900725 10.1021/ml400125z A2780 1
24900725 10.1021/ml400125z MDA-MB-231 1
24900725 10.1021/ml400125z K562 1
24900725 10.1021/ml400125z A549 1
24900725 10.1021/ml400125z HeLa 1
24900725 10.1021/ml400125z MCF7 1
24900725 10.1021/ml400125z PC-3 1
24900725 10.1021/ml400125z MOLT-4 1

Data from ChEMBL 36 via Core Engine