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Compound Detail

CHEMBL5567968

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C=C(c1ccccc1)c1ccc(C(F)(F)P(=O)(O)O)c2c1oc1ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5567968
Phase Preclinical
Structure Type MOL
InChI Key FABFVSJJDHFUMQ-UHFFFAOYSA-N
16
Targets
22
Activities
2
Assay Types
6
PK Parameters
20
Publications
0
Known Names

Molecular Properties

400.3
MW (Da)
5.87
ALogP
2
HBA
2
HBD
70.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H15F2O4P
MW 400.32
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness 0.30

Activity Summary

IC50 20 meas. best 7.05
Ki 2 meas. best 7.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein phosphatase CDC14A
CHEMBL1772926
 Ki 7.24 7.24 57.4 1
Dual specificity protein phosphatase CDC14A
CHEMBL1772926
 IC50 7.05 7.04 90.0 2
Dual specificity protein phosphatase CDC14B
CHEMBL6066204
 Ki 7.05 7.05 90.0 1
Unchecked
CHEMBL612545
 IC50 6.72 6.132 190.0 5
Dual specificity protein phosphatase 10
CHEMBL6066438
 IC50 5.33 5.33 4720.0 1
Laforin
CHEMBL2311242
 IC50 4.94 4.94 11410.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 4.85 4.85 14070.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 4.81 4.81 15470.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 4.8 4.8 15710.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.76 4.76 17450.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 4.69 4.69 20620.0 1
Tyrosine-protein phosphatase non-receptor type 5
CHEMBL2007628
 IC50 4.57 4.57 26750.0 1
Dual specificity protein phosphatase 23
CHEMBL2396506
 IC50 4.53 4.53 29220.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.5 4.5 31340.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.44 4.44 36610.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 4.17 4.17 68370.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.1 4.1 79540.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 162.2 uM.hr Mus musculus
AUC 36.5 uM.hr Mus musculus
Cmax 21900.0 nM Mus musculus
Cmax 4100.0 nM Mus musculus
T1/2 2.2 hr Mus musculus
T1/2 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein phosphatase CDC14A Ki = 57.4 nM 7.24 Reversible competitive inhibition of human CDC14A using DiFMUP as substrate incu... 38768084
Dual specificity protein phosphatase CDC14A IC50 = 90.0 nM 7.05 Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fl... 38768084
Dual specificity protein phosphatase CDC14B Ki = 90.0 nM 7.05 Reversible competitive inhibition of human CDC14B using DiFMUP as substrate incu... 38768084
Dual specificity protein phosphatase CDC14A IC50 = 93.0 nM 7.03 Inhibition of human CDC14A using DiFMUP as substrate incubated for 10 mins by fl... 38768084
Unchecked IC50 = 190.0 nM 6.72 Inhibition of CDC14A F138Y mutant (unknown origin) expressed in Escherichia coli... 38768084
Unchecked IC50 = 260.0 nM 6.58 Inhibition of CDC14A F138A mutant (unknown origin) expressed in Escherichia coli... 38768084
Unchecked IC50 = 510.0 nM 6.29 Inhibition of CDC14B Y170A mutant (unknown origin) expressed in Escherichia coli... 38768084
Unchecked IC50 = 2460.0 nM 5.61 Inhibition of CDC14A F48A mutant (unknown origin) expressed in Escherichia coli ... 38768084
Unchecked IC50 = 3430.0 nM 5.46 Inhibition of CDC14B F85A mutant (unknown origin) expressed in Escherichia coli ... 38768084
Dual specificity protein phosphatase 10 IC50 = 4720.0 nM 5.33 Inhibition of mouse MKP-5 (320 to 647 residues) expressed in Escherichia coli BL... 38768084
Laforin IC50 = 11410.0 nM 4.94 Inhibition of laforin (1 to 331 residues) (unknown origin) expressed in Escheric... 38768084
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 14070.0 nM 4.85 Inhibition of FAP-1 (2124 to 2485 residues)(unknown origin) expressed in Escheri... 38768084
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 15470.0 nM 4.81 Inhibition of SHP-1 (245 to 543 residues)(unknown origin) expressed in Escherich... 38768084
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 15710.0 nM 4.8 Inhibition of SHP-2 (224 to 528 residues)(unknown origin) expressed in Escherich... 38768084
Tyrosine-protein phosphatase non-receptor type 7 IC50 = 17450.0 nM 4.76 Inhibition of HePTP (22 to 360 residues)(unknown origin) expressed in Escherichi... 38768084
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 20620.0 nM 4.69 Inhibition of LYP (1 to 294 residues)(unknown origin) expressed in Escherichia c... 38768084
Tyrosine-protein phosphatase non-receptor type 5 IC50 = 26750.0 nM 4.57 Inhibition of STEP (258 to 539 residues) (unknown origin) expressed in Escherich... 38768084
Dual specificity protein phosphatase 23 IC50 = 29220.0 nM 4.53 Inhibition of VHZ (1 to 150 residues)(unknown origin) expressed in Escherichia c... 38768084
Receptor-type tyrosine-protein phosphatase C IC50 = 31340.0 nM 4.5 Inhibition of CD45 (620 to 1236 residues)(unknown origin) expressed in Escherich... 38768084
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 36610.0 nM 4.44 Inhibition of PTP1B (1 to 321 residues) (unknown origin) expressed in Escherichi... 38768084

Literature References

PubMed DOI Target Context # Activities
38768084 10.1021/acs.jmedchem.4c00149 Dual specificity protein phosphatase CDC14A 7
38768084 10.1021/acs.jmedchem.4c00149 ADMET 6
38768084 10.1021/acs.jmedchem.4c00149 Unchecked 5
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 13 1
38768084 10.1021/acs.jmedchem.4c00149 No relevant target 1
38768084 10.1021/acs.jmedchem.4c00149 Low molecular weight phosphotyrosine protein phosphatase 1
38768084 10.1021/acs.jmedchem.4c00149 Receptor-type tyrosine-protein phosphatase epsilon 1
38768084 10.1021/acs.jmedchem.4c00149 Receptor-type tyrosine-protein phosphatase alpha 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 12 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 7 1
38768084 10.1021/acs.jmedchem.4c00149 Dual specificity protein phosphatase 23 1
38768084 10.1021/acs.jmedchem.4c00149 Dual specificity protein phosphatase CDC14B 1
38768084 10.1021/acs.jmedchem.4c00149 Receptor-type tyrosine-protein phosphatase C 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 5 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 22 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 1 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 2 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 6 1
38768084 10.1021/acs.jmedchem.4c00149 Tyrosine-protein phosphatase non-receptor type 11 1
38768084 10.1021/acs.jmedchem.4c00149 Dual specificity protein phosphatase 10 1

Data from ChEMBL 36 via Core Engine