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Compound Detail

CHEMBL5633472

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COc1cc(-c2c[nH]c3ncc(-c4ccc(N)nc4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5633472
Phase Preclinical
Structure Type MOL
InChI Key BTZVWGJTHOSFGU-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.90
ALogP
6
HBA
2
HBD
95.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3
MW 376.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.10

Activity Summary

IC50 3 meas. best 6.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 6.67 6.67 214.1 1
HCT-116
CHEMBL394
 IC50 6.66 6.66 218.5 1
MV4-11
CHEMBL613835
 IC50 6.51 6.51 310.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 214.13 nM 6.67 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 37544183
HCT-116 IC50 = 218.5 nM 6.66 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37544183
MV4-11 IC50 = 310.43 nM 6.51 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