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Compound Detail

CHEMBL4521092

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Cc1ccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521092
Phase Preclinical
Structure Type MOL
InChI Key BDBIMDYALUJAPR-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

393.8
MW (Da)
2.65
ALogP
7
HBA
1
HBD
89.8
PSA (Ų)
0.72
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 C20H16ClN5O2
MW 393.83
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.21

Activity Summary

IC50 9 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
M-phase inducer phosphatase 3
CHEMBL2378
 IC50 7.05 7.05 90.0 1
M-phase inducer phosphatase 1
CHEMBL3775
 IC50 6.28 6.28 530.0 1
M-phase inducer phosphatase 2
CHEMBL4804
 IC50 5.86 5.86 1390.0 1
A549
CHEMBL392
 IC50 5.41 5.41 3920.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4710.0 1
MDA-MB-231
CHEMBL400
 IC50 5.33 5.33 4630.0 1
KB
CHEMBL398
 IC50 5.3 5.3 5050.0 1
Unchecked
CHEMBL612545
 IC50 5.22 5.195 6000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
M-phase inducer phosphatase 3 IC50 = 90.0 nM 7.05 Inhibition of recombinant human Cdc25C using OMFP as substrate preincubated for ... 31541869
M-phase inducer phosphatase 1 IC50 = 530.0 nM 6.28 Inhibition of recombinant human Cdc25A using OMFP as substrate preincubated for ... 31541869
M-phase inducer phosphatase 2 IC50 = 1390.0 nM 5.86 Inhibition of recombinant human Cdc25B using OMFP as substrate preincubated for ... 31541869
A549 IC50 = 3920.0 nM 5.41 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31541869
MDA-MB-231 IC50 = 4630.0 nM 5.33 Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... 31541869
MCF7 IC50 = 4710.0 nM 5.33 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 31541869
KB IC50 = 5050.0 nM 5.3 Antiproliferative activity against human KB cells assessed as reduction in cell ... 31541869
Unchecked IC50 = 6000.0 nM 5.22 Cytotoxicity against human NHBE cells assessed as reduction in cell viability in... 31541869
Unchecked IC50 = 6810.0 nM 5.17 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 4
31541869 10.1016/j.ejmech.2019.111696 M-phase inducer phosphatase 3 3
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 KB 1
31541869 10.1016/j.ejmech.2019.111696 MCF7 1

Data from ChEMBL 36 via Core Engine