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Compound Detail

CHEMBL5395035

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O=C1CCC(=O)N1CC(=O)N1N=C(c2ccccc2)CC1c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5395035
Phase Preclinical
Structure Type MOL
InChI Key DWTPCCCLJINEGF-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
2.65
ALogP
4
HBA
0
HBD
70.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18FN3O3
MW 379.39
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.55

Activity Summary

IC50 3 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 6.41 6.41 390.0 1
K562
CHEMBL385
 IC50 6.41 6.41 390.0 1
MCF7
CHEMBL387
 IC50 6.41 6.41 390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 390.0 nM 6.41 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 36481599
HT-29 IC50 = 390.0 nM 6.41 Anticancer activity against human HT-29 cells assessed as cell growth inhibition... 36481599
K562 IC50 = 390.0 nM 6.41 Anticancer activity against human K562 cells assessed as cell growth inhibition ... 36481599

Literature References

PubMed DOI Target Context # Activities
36481599 10.1016/j.ejmech.2022.114954 MCF7 1
36481599 10.1016/j.ejmech.2022.114954 HT-29 1
36481599 10.1016/j.ejmech.2022.114954 K562 1

Data from ChEMBL 36 via Core Engine