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Compound Detail

CHEMBL269166

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O=P(O)(O)c1cccc(-c2ccc(CC(Cc3ccc(C(F)(F)P(=O)(O)O)cc3)(c3ccccc3)n3nnc4ccccc43)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL269166
Phase Preclinical
Structure Type MOL
InChI Key DIRCLNUEXQQLRT-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

675.6
MW (Da)
6.36
ALogP
5
HBA
4
HBD
145.8
PSA (Ų)
0.12
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H29F2N3O6P2
MW 675.57
Aromatic Rings 6
Heavy Atoms 47
NP-Likeness -0.58

Activity Summary

IC50 6 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 8.52 7.8867 3.0 3
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 8.52 8.52 3.0 2
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 3.0 nM 8.52 Inhibitory activity against protein tyrosine phosphatase 1B (PTP1B) was determin... 15013020
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 3.0 nM 8.52 Inhibitory activity against T cell protein tyrosine phosphatase 15013020
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 3.0 nM 8.52 Inhibition of flag-tagged PTP1B (1 to 321 residues) (unknown origin) expressed i... 27353889
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 3.0 nM 8.52 Inhibition of TCPTP (unknown origin) by UV/Vis spectrophotometry 27353889
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 240.0 nM 6.62 Inhibitory activity against Protein tyrosine phosphatase 1B (PTP1B) over-express... 15013020
Receptor-type tyrosine-protein phosphatase C IC50 = 50000.0 nM 4.3 Inhibitory activity against CD45 protein-tyrosine phosphatase 15013020

Literature References

PubMed DOI Target Context # Activities
15013020 10.1016/j.bmcl.2003.11.076 Tyrosine-protein phosphatase non-receptor type 1 2
15013020 10.1016/j.bmcl.2003.11.076 Receptor-type tyrosine-protein phosphatase C 1
15013020 10.1016/j.bmcl.2003.11.076 Tyrosine-protein phosphatase non-receptor type 2 1
27353889 10.1016/j.bmc.2016.06.035 Tyrosine-protein phosphatase non-receptor type 1 1
27353889 10.1016/j.bmc.2016.06.035 Tyrosine-protein phosphatase non-receptor type 2 1
27353889 10.1016/j.bmc.2016.06.035 Unchecked 1

Data from ChEMBL 36 via Core Engine