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Compound Detail

CHEMBL5197363

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CC(C)(O)[C@H]1Cc2c(ccc3c2O/C(=C\c2cc([N+](=O)[O-])ccc2O)C3=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5197363
Phase Preclinical
Structure Type MOL
InChI Key PBOKPQFEQBUCPB-QOTSWMAJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
2.99
ALogP
7
HBA
2
HBD
119.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17NO7
MW 383.36
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.56

Activity Summary

IC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 4.92 4.92 12000.0 1
SW480
CHEMBL612544
 IC50 4.64 4.64 23000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 12000.0 nM 4.92 Cytotoxicity against human HL-60 cells assessed as cell growth inhibition incuba... 35671109
SW480 IC50 = 23000.0 nM 4.64 Cytotoxicity against human SW480 cells assessed as cell growth inhibition incuba... 35671109

Literature References

PubMed DOI Target Context # Activities
35671109 10.1021/acs.jnatprod.2c00345 HL-60 1
35671109 10.1021/acs.jnatprod.2c00345 SW480 1

Data from ChEMBL 36 via Core Engine