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Compound Detail

CHEMBL89067

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CSc1ccnc(C[S+]([O-])c2nc3cc(OC(C)C)ccc3[nH]2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL89067
Phase Preclinical
Structure Type MOL
InChI Key IJZKZDQFCCDLFT-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

361.5
MW (Da)
3.77
ALogP
5
HBA
1
HBD
73.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O2S2
MW 361.49
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein phosphatase C
CHEMBL3243
 IC50 6.55 6.55 280.0 1
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 6.17 6.17 680.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.74 4.38 18200.0 4
Receptor-type tyrosine-protein phosphatase F
CHEMBL3521
 IC50 4.74 4.74 18200.0 1
Unchecked
CHEMBL612545
 IC50 4.3 4.3 50200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein phosphatase C IC50 = 280.0 nM 6.55 The compound was evaluated for its inhibitory activity towards Protein tyrosine ... 11128645
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 680.0 nM 6.17 Inhibition of TCPTP 18579388
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 18200.0 nM 4.74 The compound was evaluated for its inhibitory activity towards Protein tyrosine ... 11128645
Receptor-type tyrosine-protein phosphatase F IC50 = 18200.0 nM 4.74 Inhibition of LAR 18579388
Unchecked IC50 = 50200.0 nM 4.3 The compound was evaluated for its inhibitory effect of dual specificity phospha... 11128645
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 55400.0 nM 4.26 The compound was evaluated for its inhibitory activity towards Protein tyrosine ... 11128645
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 55200.0 nM 4.26 The compound was evaluated for its inhibitory activity towards Protein tyrosine ... 11128645
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 55400.0 nM 4.26 Inhibition of PTP1B 18579388

Literature References

PubMed DOI Target Context # Activities
11128645 10.1016/s0960-894x(00)00539-4 Tyrosine-protein phosphatase non-receptor type 1 5
11128645 10.1016/s0960-894x(00)00539-4 Receptor-type tyrosine-protein phosphatase C 1
11128645 10.1016/s0960-894x(00)00539-4 Unchecked 1
18579388 10.1016/j.bmc.2008.06.014 Tyrosine-protein phosphatase non-receptor type 1 1
18579388 10.1016/j.bmc.2008.06.014 Receptor-type tyrosine-protein phosphatase F 1
18579388 10.1016/j.bmc.2008.06.014 Tyrosine-protein phosphatase non-receptor type 2 1

Data from ChEMBL 36 via Core Engine