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Compound Detail

CHEMBL5634067

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COc1cc(-c2n[nH]c3ncc(-c4ccc(F)c(N)c4)cc23)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5634067
Phase Preclinical
Structure Type MOL
InChI Key IHCRYGBMFDUCNX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.4
MW (Da)
4.04
ALogP
6
HBA
2
HBD
95.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN4O3
MW 394.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.82

Activity Summary

IC50 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 7.96 7.96 11.1 1
MV4-11
CHEMBL613835
 IC50 7.4 7.4 40.0 1
K562
CHEMBL385
 IC50 6.52 6.52 303.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 11.07 nM 7.96 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37544183
MV4-11 IC50 = 40.04 nM 7.4 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 37544183
K562 IC50 = 303.4 nM 6.52 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 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