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Compound Detail

CHEMBL2396719

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O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2cccc(Cl)c2)cc1)NC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2396719
Phase Preclinical
Structure Type MOL
InChI Key IIURSEJMCKFEQG-UHFFFAOYSA-N
19
Targets
23
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

501.9
MW (Da)
5.21
ALogP
5
HBA
3
HBD
109.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H20ClNO6
MW 501.92
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.65

Activity Summary

IC50 22 meas. best 6.6
Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 Ki 6.96 6.96 110.0 1
Tyrosine-protein phosphatase non-receptor type 22
CHEMBL2889
 IC50 6.6 6.5925 250.0 4
Tyrosine-protein phosphatase non-receptor type 12
CHEMBL3236
 IC50 5.62 5.62 2400.0 1
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 5.6 5.6 2500.0 1
Tyrosine-protein phosphatase non-receptor type 13
CHEMBL2976
 IC50 5.54 5.54 2900.0 1
Tyrosine-protein phosphatase non-receptor type 9
CHEMBL6117
 IC50 5.52 5.52 3000.0 1
Dual specificity protein phosphatase 15
CHEMBL2396507
 IC50 5.34 5.34 4600.0 1
Tyrosine-protein phosphatase non-receptor type 6
CHEMBL3166
 IC50 5.3 5.3 5000.0 1
Dual specificity protein phosphatase 23
CHEMBL2396506
 IC50 5.24 5.24 5700.0 1
Low molecular weight phosphotyrosine protein phosphatase
CHEMBL4903
 IC50 5.16 5.16 7000.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 5.0 5.0 10000.0 1
Receptor-type tyrosine-protein phosphatase beta
CHEMBL2706
 IC50 4.92 4.92 12000.0 1
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 4.92 4.92 12000.0 1
Receptor-type tyrosine-protein phosphatase mu
CHEMBL4661
 IC50 4.92 4.92 12000.0 1
Tyrosine-protein phosphatase non-receptor type 3
CHEMBL2396509
 IC50 4.89 4.89 13000.0 1
Dual specificity protein phosphatase 3
CHEMBL2635
 IC50 4.85 4.85 14000.0 1
Receptor-type tyrosine-protein phosphatase gamma
CHEMBL4905
 IC50 4.82 4.82 15000.0 1
Tyrosine-protein phosphatase non-receptor type 7
CHEMBL2219
 IC50 4.82 4.82 15000.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 4.62 4.62 24000.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.62 24000.0 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 = 110.0 nM 6.96 Competitive inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303... 23713581
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 250.0 nM 6.6 Reversible inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303)... 23713581
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 259.0 nM 6.59 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 294) (unknown o... 23713581
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 259.0 nM 6.59 Inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303) (unknown o... 23713581
Tyrosine-protein phosphatase non-receptor type 22 IC50 = 259.0 nM 6.59 Reversible inhibition of N-terminal 6xHis-tagged LYP catalytic domain (1 to 303)... 23713581
Tyrosine-protein phosphatase non-receptor type 12 IC50 = 2400.0 nM 5.62 Inhibition of recombinant PTP-PEST (unknown origin) using pNPP as substrate by s... 23713581
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 2500.0 nM 5.6 Inhibition of recombinant SHP-2 (unknown origin) using pNPP as substrate by spec... 23713581
Tyrosine-protein phosphatase non-receptor type 13 IC50 = 2900.0 nM 5.54 Inhibition of recombinant FAP-1 (unknown origin) using pNPP as substrate by spec... 23713581
Tyrosine-protein phosphatase non-receptor type 9 IC50 = 3000.0 nM 5.52 Inhibition of recombinant PTP-MEG2 (unknown origin) using pNPP as substrate by s... 23713581
Dual specificity protein phosphatase 15 IC50 = 4600.0 nM 5.34 Inhibition of recombinant VHX (unknown origin) using pNPP as substrate by spectr... 23713581
Tyrosine-protein phosphatase non-receptor type 6 IC50 = 5000.0 nM 5.3 Inhibition of recombinant SHP-1 (unknown origin) using pNPP as substrate by spec... 23713581
Dual specificity protein phosphatase 23 IC50 = 5700.0 nM 5.24 Inhibition of recombinant VHZ (unknown origin) using pNPP as substrate by spectr... 23713581
Low molecular weight phosphotyrosine protein phosphatase IC50 = 7000.0 nM 5.16 Inhibition of recombinant LMWPTP (unknown origin) using pNPP as substrate by spe... 23713581
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 10000.0 nM 5.0 Inhibition of recombinant PTP1B (unknown origin) using pNPP as substrate by spec... 23713581
Receptor-type tyrosine-protein phosphatase mu IC50 = 12000.0 nM 4.92 Inhibition of recombinant PTPmu (unknown origin) using pNPP as substrate by spec... 23713581
Receptor-type tyrosine-protein phosphatase beta IC50 = 12000.0 nM 4.92 Inhibition of recombinant PTPbeta (unknown origin) using pNPP as substrate by sp... 23713581
Receptor-type tyrosine-protein phosphatase C IC50 = 12000.0 nM 4.92 Inhibition of recombinant CD45 (unknown origin) using pNPP as substrate by spect... 23713581
Tyrosine-protein phosphatase non-receptor type 3 IC50 = 13000.0 nM 4.89 Inhibition of recombinant PTPH1 (unknown origin) using pNPP as substrate by spec... 23713581
Dual specificity protein phosphatase 3 IC50 = 14000.0 nM 4.85 Inhibition of recombinant VHR (unknown origin) using pNPP as substrate by spectr... 23713581
Receptor-type tyrosine-protein phosphatase gamma IC50 = 15000.0 nM 4.82 Inhibition of recombinant PTPgamma (unknown origin) using pNPP as substrate by s... 23713581

Literature References

PubMed DOI Target Context # Activities
23713581 10.1021/jm400248c Unchecked 27
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 22 15
- 10.6019/CHEMBL5724709 HEK-293T 2
- 10.6019/CHEMBL5724709 U2OS 2
- 10.6019/CHEMBL5724709 Fibroblast 2
23713581 10.1021/jm400248c Receptor-type tyrosine-protein phosphatase mu 1
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 12 1
23713581 10.1021/jm400248c Tyrosine-protein phosphatase non-receptor type 3 1
23713581 10.1021/jm400248c Receptor-type tyrosine-protein phosphatase F 1
23713581 10.1021/jm400248c Receptor-type tyrosine-protein phosphatase alpha 1
23713581 10.1021/jm400248c Receptor-type tyrosine-protein phosphatase beta 1
23713581 10.1021/jm400248c Receptor-type tyrosine-protein phosphatase epsilon 1
23713581 10.1021/jm400248c Receptor-type tyrosine-protein phosphatase gamma 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
23713581 10.1021/jm400248c Laforin 1
23713581 10.1021/jm400248c Dual specificity protein phosphatase 3 1
23713581 10.1021/jm400248c Dual specificity protein phosphatase 15 1
23713581 10.1021/jm400248c Dual specificity protein phosphatase 23 1
23713581 10.1021/jm400248c Dual specificity protein phosphatase 6 1
23713581 10.1021/jm400248c Low molecular weight phosphotyrosine protein phosphatase 1

Data from ChEMBL 36 via Core Engine