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Compound Detail

CHEMBL487807

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COc1cc2c(cc1OC)-c1ccc3cc4c(cc3c1N(C)C2)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487807
Phase Preclinical
Structure Type MOL
InChI Key MTVOSXTZNVKGIF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

349.4
MW (Da)
4.20
ALogP
5
HBA
0
HBD
40.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H19NO4
MW 349.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness 0.81

Activity Summary

IC50 3 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.35 5.35 4510.0 1
HCT-116
CHEMBL394
 IC50 5.18 5.18 6610.0 1
Unchecked
CHEMBL612545
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 4510.0 nM 5.35 Antiproliferative activity against human HL60 cells assessed as inhibition of ce... 26026362
HCT-116 IC50 = 6610.0 nM 5.18 Antiproliferative activity against human HCT116 cells assessed as inhibition of ... 26026362
Unchecked IC50 = 6700.0 nM 5.17 Inhibition of anti-human CD3/CD28/mAbs-stimulated human T-cell proliferation aft... 33001647

Literature References

PubMed DOI Target Context # Activities
33001647 10.1021/acs.jnatprod.0c00564 Unchecked 3
3443858 10.1021/np50054a014 P388 1
26026362 10.1016/j.bmcl.2015.05.031 HCT-116 1
26026362 10.1016/j.bmcl.2015.05.031 HL-60 1

Data from ChEMBL 36 via Core Engine