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Compound Detail

CHEMBL4566962

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N#Cc1cccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4566962
Phase Preclinical
Structure Type MOL
InChI Key UEAAADYZDNBGJA-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

404.8
MW (Da)
2.21
ALogP
8
HBA
1
HBD
113.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H13ClN6O2
MW 404.82
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.55

Activity Summary

IC50 9 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 6.68 6.68 210.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 6.27 6.27 540.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.32 5.32 4840.0 1
A549
CHEMBL392
 IC50 5.31 5.31 4920.0 1
MDA-MB-231
CHEMBL400
 IC50 5.31 5.31 4900.0 1
KB
CHEMBL398
 IC50 5.3 5.3 5010.0 1
Unchecked
CHEMBL612545
 IC50 5.19 5.06 6430.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 210.0 nM 6.68 Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for ... 31541869
M-phase inducer phosphatase 1 IC50 = 540.0 nM 6.27 Inhibition of recombinant human Cdc25A using OMFP as substrate preincubated for ... 31541869
M-phase inducer phosphatase 2 IC50 = 1000.0 nM 6.0 Inhibition of recombinant human Cdc25B using OMFP as substrate preincubated for ... 31541869
MCF7 IC50 = 4840.0 nM 5.32 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31541869
A549 IC50 = 4920.0 nM 5.31 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31541869
MDA-MB-231 IC50 = 4900.0 nM 5.31 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31541869
KB IC50 = 5010.0 nM 5.3 Antiproliferative activity against human KB cells assessed as reduction in cell ... 31541869
Unchecked IC50 = 6430.0 nM 5.19 Cytotoxicity against human NHBE cells assessed as reduction in cell viability in... 31541869
Unchecked IC50 = 11620.0 nM 4.93 Antiproliferative activity against human KBVIN cells assessed as reduction in ce... 31541869

Literature References

PubMed DOI Target Context # Activities
31541869 10.1016/j.ejmech.2019.111696 Unchecked 2
31541869 10.1016/j.ejmech.2019.111696 M-phase inducer phosphatase 3 2
31541869 10.1016/j.ejmech.2019.111696 M-phase inducer phosphatase 2 2
31541869 10.1016/j.ejmech.2019.111696 M-phase inducer phosphatase 1 2
31541869 10.1016/j.ejmech.2019.111696 A549 1
31541869 10.1016/j.ejmech.2019.111696 MDA-MB-231 1
31541869 10.1016/j.ejmech.2019.111696 MCF7 1
31541869 10.1016/j.ejmech.2019.111696 KB 1

Data from ChEMBL 36 via Core Engine