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Compound Detail

CHEMBL554546

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Cc1cc2c(C(=O)NCCc3ccc(Cl)cc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCCc3ccc(Cl)cc3)c(O)c(O)cc2c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL554546
Phase Preclinical
Structure Type MOL
InChI Key NAKXRXKRYIIMLP-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

741.6
MW (Da)
7.76
ALogP
8
HBA
8
HBD
179.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H34Cl2N2O8
MW 741.62
Aromatic Rings 6
Heavy Atoms 52
NP-Likeness 0.08

Activity Summary

EC50 3 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.16 5.725 700.0 2
NCI-H460
CHEMBL396
 EC50 5.89 5.89 1300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 700.0 nM 6.16 Induction of apoptosis in human BP3 cells after 1 to 2 days by FITC-annexin V an... 19555126
NCI-H460 EC50 = 1300.0 nM 5.89 Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by... 19555126
Unchecked EC50 = 5100.0 nM 5.29 Induction of apoptosis in human RS11846 cells after 1 to 2 days by FITC-annexin ... 19555126

Literature References

PubMed DOI Target Context # Activities
19555126 10.1021/jm900472s Unchecked 2
19555126 10.1021/jm900472s NON-PROTEIN TARGET 2
19555126 10.1021/jm900472s NCI-H460 1
19555126 10.1021/jm900472s Bcl-2-like protein 1 1

Data from ChEMBL 36 via Core Engine