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Compound Detail

CHEMBL183747

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COC(=O)c1[nH]c2c(O)cc(NC(=O)c3cc4cc(NC(=O)c5cc6ccccc6o5)ccc4[nH]3)c(CCCl)c2c1C(=O)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183747
Phase Preclinical
Structure Type MOL
InChI Key XNOQMULNDVCGKC-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

629.0
MW (Da)
5.96
ALogP
8
HBA
5
HBD
175.8
PSA (Ų)
0.10
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H25ClN4O8
MW 629.03
Aromatic Rings 6
Heavy Atoms 45
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.82 7.82 15.0 1
LS174T
CHEMBL614097
 IC50 7.54 7.54 29.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 15.0 nM 7.82 Cytotoxicity was determined against K562 (chronic human myeloid leukemia )cells 15582435
LS174T IC50 = 29.0 nM 7.54 Cytotoxicity against LS174T (human colon carcinoma )cells 15582435

Literature References

PubMed DOI Target Context # Activities
15582435 10.1016/j.bmcl.2004.10.021 K562 1
15582435 10.1016/j.bmcl.2004.10.021 LS174T 1

Data from ChEMBL 36 via Core Engine