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Compound Detail

CHEMBL5632675

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COc1cc(-c2n[nH]c3ncc(-c4c[nH]c5ccccc45)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5632675
Phase Preclinical
Structure Type MOL
InChI Key BRBONUJPHHHADN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.80
ALogP
5
HBA
2
HBD
85.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O3
MW 400.44
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.43

Activity Summary

IC50 3 meas. best 7.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.64 7.64 23.1 1
K562
CHEMBL385
 IC50 7.43 7.43 36.7 1
MV4-11
CHEMBL613835
 IC50 7.18 7.18 66.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 23.14 nM 7.64 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37544183
K562 IC50 = 36.71 nM 7.43 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37544183
MV4-11 IC50 = 66.57 nM 7.18 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37544183

Literature References

PubMed DOI Target Context # Activities
37544183 10.1016/j.ejmech.2023.115687 K562 1
37544183 10.1016/j.ejmech.2023.115687 MV4-11 1
37544183 10.1016/j.ejmech.2023.115687 HCT-116 1

Data from ChEMBL 36 via Core Engine