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Compound Detail

CHEMBL4469071

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Cn1c(N2CCC(C)(N)CC2)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469071
Phase Preclinical
Structure Type MOL
InChI Key MSUDNEADKNPNRJ-UHFFFAOYSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

407.3
MW (Da)
2.95
ALogP
6
HBA
2
HBD
92.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20Cl2N6O
MW 407.31
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 7.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 7.17 6.65 67.0 4
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.7 6.7 200.0 1
KYSE-520 cell line
CHEMBL612701
 IC50 5.32 5.32 4760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 67.0 nM 7.17 Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... 30688459
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 67.0 nM 7.17 Inhibition of human 6His-tagged SHP2 (1 to 525 residues) expressed in Escherichi... 30688462
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 200.0 nM 6.7 Inhibition of human ERG by Q-patch assay 30688462
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 746.0 nM 6.13 Inhibition of SHP2 in human KYSE520 cells assessed as reduction in ERK phosphory... 30688459
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 746.0 nM 6.13 Inhibition of of SHP2 in human KYSE520 cells assessed as suppression of ERK phos... 30688462
KYSE-520 cell line IC50 = 4800.0 nM 5.32 Antiproliferative activity against human KYSE520 cells added 24 hrs after cell p... 30688459
KYSE-520 cell line IC50 = 4760.0 nM 5.32 Antiproliferative activity against human KYSE520 cells after 24 hrs by Celltiter... 30688462

Literature References

PubMed DOI Target Context # Activities
30688459 10.1021/acs.jmedchem.8b01726 Tyrosine-protein phosphatase non-receptor type 11 2
30688462 10.1021/acs.jmedchem.8b01725 Tyrosine-protein phosphatase non-receptor type 11 2
30688459 10.1021/acs.jmedchem.8b01726 KYSE-520 cell line 1
30688462 10.1021/acs.jmedchem.8b01725 KYSE-520 cell line 1
30688462 10.1021/acs.jmedchem.8b01725 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine