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Compound Detail

CHEMBL4129576

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CCCN3C(=O)/C(=C5\Nc6ccccc6C5=O)c5ccccc53)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4129576
Phase Preclinical
Structure Type MOL
InChI Key ZJQRMMJCWKOJHN-NMJDZUHQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

744.8
MW (Da)
5.81
ALogP
12
HBA
1
HBD
148.2
PSA (Ų)
0.16
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 C42H36N2O11
MW 744.75
Aromatic Rings 4
Heavy Atoms 55
NP-Likeness 0.80

Activity Summary

IC50 2 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562/VCR
CHEMBL4296450
 IC50 5.76 5.76 1748.0 1
K562
CHEMBL385
 IC50 5.75 5.75 1793.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562/VCR IC50 = 1748.0 nM 5.76 Antiproliferative activity against human K562/VCR cells after 72 hrs by CCK8 ass... 29678463
K562 IC50 = 1793.0 nM 5.75 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 29678463

Literature References

PubMed DOI Target Context # Activities
29678463 10.1016/j.bmcl.2018.04.019 Unchecked 1
29678463 10.1016/j.bmcl.2018.04.019 K562 1
29678463 10.1016/j.bmcl.2018.04.019 K562/VCR 1

Data from ChEMBL 36 via Core Engine