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Compound Detail

CHEMBL1721448

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Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCCC4(CCCCC4)C3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1721448
Phase Preclinical
Structure Type MOL
InChI Key XGJMAWVIBBKKOB-UHFFFAOYSA-N
4
Targets
10
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
5.07
ALogP
6
HBA
1
HBD
79.7
PSA (Ų)
0.59
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36N6O
MW 460.63
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

IC50 8 meas. best 4.86
Ki 2 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 Ki 4.9 4.66 12480.0 2
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.86 4.4775 13700.0 4
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.7 4.7 20000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.06 4.06 87000.0 1
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 4.05 4.05 89200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 22 Ki = 12480.0 nM 4.9 Inhibition of LYP expressed in Escherichia coli BL21 using increasing levels of ... 21341673
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 13700.0 nM 4.86 Inhibition of LYP expressed in Escherichia coli BL21 using ARLIED-NEpYTAREG subs... 21341673
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 20000.0 nM 4.7 Inhibition of HePTP expressed in Escherichia coli BL21 using pNPP substrate 21341673
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 20600.0 nM 4.69 Inhibition of LYP expressed in Escherichia coli BL21 using pNPP substrate 21341673
Tyrosine-protein phosphatase non-receptor type 22 Ki = 38060.0 nM 4.42 Noncompetitive inhibition of LYP expressed in Escherichia coli BL21 using increa... 21341673
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 65600.0 nM 4.18 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 65601.0 nM 4.18 PUBCHEM_BIOASSAY: SAR LYP1 Fluorescent Assay using pCAP substrate for In Vitro d... -
Receptor-type tyrosine-protein phosphatase C IC50 = 87000.0 nM 4.06 Inhibition of CD45 21341673
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 89200.0 nM 4.05 PUBCHEM_BIOASSAY: SAR Selectivity Analysis of small molecule inhibitors of PEST ... -

Literature References

PubMed DOI Target Context # Activities
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 22 16
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 12 1
21341673 10.1021/jm101202j Tyrosine-protein phosphatase non-receptor type 7 1
21341673 10.1021/jm101202j Low molecular weight phosphotyrosine protein phosphatase 1
21341673 10.1021/jm101202j Molecular identity unknown 1
21341673 10.1021/jm101202j Receptor-type tyrosine-protein phosphatase C 1

Data from ChEMBL 36 via Core Engine