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Compound Detail

CHEMBL4125872

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COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)CN3C(=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 CHEMBL4125872
Phase Preclinical
Structure Type MOL
InChI Key MNCNYYSRYRWVPT-UIWRMNSASA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

716.7
MW (Da)
5.03
ALogP
12
HBA
1
HBD
148.2
PSA (Ų)
0.20
QED
3
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H32N2O11
MW 716.70
Aromatic Rings 4
Heavy Atoms 53
NP-Likeness 0.76

Activity Summary

IC50 2 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 7.47 7.47 34.0 1
K562/VCR
CHEMBL4296450
 IC50 7.12 7.12 76.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 34.0 nM 7.47 Antiproliferative activity against human K562 cells after 72 hrs by CCK8 assay 29678463
K562/VCR IC50 = 76.0 nM 7.12 Antiproliferative activity against human K562/VCR cells after 72 hrs by CCK8 ass... 29678463

Literature References

PubMed DOI Target Context # Activities
29678463 10.1016/j.bmcl.2018.04.019 K562/VCR 33
29678463 10.1016/j.bmcl.2018.04.019 Unchecked 2
29678463 10.1016/j.bmcl.2018.04.019 RAC-alpha serine/threonine-protein kinase 2
29678463 10.1016/j.bmcl.2018.04.019 c-Jun N-terminal kinase, JNK 2
29678463 10.1016/j.bmcl.2018.04.019 K562 1

Data from ChEMBL 36 via Core Engine