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Compound Detail

CHEMBL5274453

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CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)C2(NC(=O)C3CCCCC3)CC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5274453
Phase Preclinical
Structure Type MOL
InChI Key CIOCCJLAZWCCBX-QETCNUOWSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

650.8
MW (Da)
5.53
ALogP
8
HBA
5
HBD
154.4
PSA (Ų)
0.12
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C37H50N2O8
MW 650.81
Aromatic Rings 1
Heavy Atoms 47
NP-Likeness 1.14

Activity Summary

IC50 2 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 8.11 8.11 7.7 1
WI-38
CHEMBL614391
 IC50 8.11 8.11 7.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 7.7 nM 8.11 Antitumor activity against human HL60 cells assessed as cell growth incubated fo... 36240545
WI-38 IC50 = 7.7 nM 8.11 Cytotoxicity against human WI-38 cells assessed as cell growth incubated for 1 d... 36240545

Literature References

PubMed DOI Target Context # Activities
36240545 10.1016/j.ejmech.2022.114815 HL-60 2
36240545 10.1016/j.ejmech.2022.114815 WI-38 1

Data from ChEMBL 36 via Core Engine