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Compound Detail

CHEMBL5095164

OSUNPROTAFIB
🧪 Phase II
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🧪 Phase II
CC(C)CCN[C@@H]1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5095164
Name OSUNPROTAFIB
Phase Phase II
Structure Type MOL
InChI Key DVFCRTGTEXUFIN-GFCCVEGCSA-N

Known Names

Abbv cls 484 Abbv-cls-484 Osunprotafib
4
Targets
9
Activities
2
Assay Types
21
PK Parameters
14
Publications
3
Known Names
2
Indications

Molecular Properties

385.5
MW (Da)
1.21
ALogP
5
HBA
3
HBD
98.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -protafib

Extended Properties

Molecular Formula C17H24FN3O4S
MW 385.46
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness -0.22

Indications

Neoplasms Neoplasms

Activity Summary

IC50 8 meas. best 9.16
EC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 9.16 8.88 0.7 2
Tyrosine-protein phosphatase non-receptor type 2
CHEMBL3807
 IC50 8.74 8.72 1.8 4
Unchecked
CHEMBL612545
 IC50 7.36 7.36 44.0 1
B16
CHEMBL381
 IC50 7.19 7.19 64.0 1
Unchecked
CHEMBL612545
 EC50 6.75 6.75 180.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 851.0 ng.hr.mL-1 Mus musculus
AUC 903.0 ng.hr.mL-1 Mus musculus
AUC 3824.0 ng.hr.mL-1 Mus musculus
AUC 173.0 ng.hr.mL-1 Rattus norvegicus
AUC 319.0 ng.hr.mL-1 Canis lupus familiaris
Cmax 4828.0 nM Mus musculus
Cmax 202.36 nM Mus musculus
Cmax 721.22 nM Mus musculus
Cmax 98.58 nM Rattus norvegicus
Cmax 173.82 nM Canis lupus familiaris
F 11.0 % Mus musculus
F 9.0 % Mus musculus
F 1.4 % Rattus norvegicus
F 6.0 % Canis lupus familiaris
Fu 0.585 - Homo sapiens
Fu 0.978 - Mus musculus
Fu 0.896 - Rattus norvegicus
T1/2 1.13 hr Mus musculus
T1/2 4.21 hr Mus musculus
T1/2 4.86 hr Mus musculus
T1/2 3.41 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 0.69 nM 9.16 Inhibition of human PTP1B 38604096
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 1.8 nM 8.74 Inhibition of PTPN2 (unknown origin) 39178726
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 1.8 nM 8.74 Inhibition of human PTPN2 extracted from Escherichia coli BL21 (DE3) by fluoresc... 39178726
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 1.8 nM 8.74 Inhibition of full-length human recombinant PTPN2 incubated for 20 mins by mobil... 39178726
Tyrosine-protein phosphatase non-receptor type 2 IC50 = 2.2 nM 8.66 Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosph... 38604096
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 2.5 nM 8.6 Inhibition of PTP1B (unknown origin) 39178726
Unchecked IC50 = 44.0 nM 7.36 Inhibition of PTPN2 in IFN-gamma induced mouse B16-F10 cells 38604096
B16 IC50 = 64.0 nM 7.19 Antiproliferative activity against mouse B16 cells 39178726
Unchecked EC50 = 180.0 nM 6.75 Inhibition of PTP1B/PTPN2 (unknown origin) in mouse B16 cells 39178726

Literature References

PubMed DOI Target Context # Activities
38604096 10.1016/j.ejmech.2024.116390 ADMET 32
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 2 3
38604096 10.1016/j.ejmech.2024.116390 Tyrosine-protein phosphatase non-receptor type 1 1
38604096 10.1016/j.ejmech.2024.116390 Cytochrome P450 1A2 1
38604096 10.1016/j.ejmech.2024.116390 Tyrosine-protein phosphatase non-receptor type 2 1
38604096 10.1016/j.ejmech.2024.116390 Unchecked 1
38604096 10.1016/j.ejmech.2024.116390 No relevant target 1
38604096 10.1016/j.ejmech.2024.116390 Cytochrome P450 2C9 1
38604096 10.1016/j.ejmech.2024.116390 Cytochrome P450 2C19 1
38604096 10.1016/j.ejmech.2024.116390 Cytochrome P450 2D6 1
38604096 10.1016/j.ejmech.2024.116390 Cytochrome P450 3A4 1
39178726 10.1016/j.ejmech.2024.116774 Tyrosine-protein phosphatase non-receptor type 1 1
39178726 10.1016/j.ejmech.2024.116774 Unchecked 1
39178726 10.1016/j.ejmech.2024.116774 B16 1

Data from ChEMBL 36 via Core Engine