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Compound Detail

CHEMBL4202522

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O=C1c2cc3c(cc2N=C[C@@H]2CCCN12)OCCCOc1cc2c(cc1OCCCCCCCO3)C(=O)N1CCC[C@H]1C=N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4202522
Phase Preclinical
Structure Type MOL
InChI Key RDSCPTQTQZUHMC-ZEQRLZLVSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

600.7
MW (Da)
5.90
ALogP
8
HBA
0
HBD
102.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H40N4O6
MW 600.72
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness 0.07

Activity Summary

IC50 3 meas. best 8.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
OVCAR-3
CHEMBL614213
 IC50 8.47 8.47 3.4 1
NCI-N87
CHEMBL614197
 IC50 8.34 8.34 4.6 1
NCI-H226
CHEMBL614740
 IC50 8.09 8.09 8.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
OVCAR-3 IC50 = 3.4 nM 8.47 Antiproliferative activity against human OVCAR3 cells after 72 hrs by MTS assay 29102228
NCI-N87 IC50 = 4.6 nM 8.34 Antiproliferative activity against human NCI-N87 cells after 72 hrs by MTS assay 29102228
NCI-H226 IC50 = 8.1 nM 8.09 Antiproliferative activity against human NCI-H226 cells after 72 hrs by MTS assa... 29102228

Literature References

PubMed DOI Target Context # Activities
29102228 10.1016/j.bmcl.2017.10.028 NCI-N87 1
29102228 10.1016/j.bmcl.2017.10.028 OVCAR-3 1
29102228 10.1016/j.bmcl.2017.10.028 NCI-H226 1

Data from ChEMBL 36 via Core Engine