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Compound Detail

CHEMBL2029060

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O=C1c2c(c3c4ccc(O)cc4n([C@@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)c3c3[nH]c4cc(O)ccc4c23)C(=O)N1NC(CO)CO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2029060
Phase Preclinical
Structure Type MOL
InChI Key GVLIJMZXIKBPFL-OSUKIGJTSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

770.7
MW (Da)
-2.91
ALogP
18
HBA
13
HBD
320.4
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 C35H38N4O16
MW 770.70
Aromatic Rings 5
Heavy Atoms 55
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
P388
CHEMBL389
 IC50 8.46 8.46 3.5 1
MKN-45
CHEMBL614354
 IC50 7.14 7.14 73.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 3.5 nM 8.46 The compound was tested for the cytotoxic activity against murine leukemia cells... 10743939
MKN-45 IC50 = 73.0 nM 7.14 Tested for cytotoxic activity against human stomach cancer cells (MKN-45) 10743939

Literature References

PubMed DOI Target Context # Activities
10743939 10.1016/s0960-894x(00)00004-4 P388 2
10743939 10.1016/s0960-894x(00)00004-4 DNA topoisomerase 1 1
10743939 10.1016/s0960-894x(00)00004-4 DNA topoisomerase II 1
10743939 10.1016/s0960-894x(00)00004-4 Protein kinase C (PKC) 1
10743939 10.1016/s0960-894x(00)00004-4 MKN-45 1

Data from ChEMBL 36 via Core Engine