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Compound Detail

CHEMBL4650521

BATOPROTAFIB
🧪 Phase II
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🧪 Phase II
C[C@@H]1OCC2(CCN(c3cnc(Sc4ccnc(N)c4Cl)c(N)n3)CC2)[C@@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4650521
Name BATOPROTAFIB
Phase Phase II
Structure Type MOL
InChI Key UCJZOKGUEJUNIO-IINYFYTJSA-N

Known Names

Batoprotafib Ptpn11 inhibitor tno155 Shp2 inhibitor tno155 Tno 155 Tno-155 Tno155
6
Targets
15
Activities
1
Assay Types
16
PK Parameters
20
Publications
6
Known Names
3
Indications
1
Mechanisms

Molecular Properties

422.0
MW (Da)
2.17
ALogP
9
HBA
3
HBD
129.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe
USAN Stem -protafib

Extended Properties

Molecular Formula C18H24ClN7OS
MW 421.96
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.49

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Protein-tyrosine phosphatase 2C inhibitor INHIBITOR Tyrosine-protein phosphatase non-receptor type 11 ✓ ✓

Indications

Neoplasms Kidney Diseases Liver Diseases

Activity Summary

IC50 15 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein phosphatase non-receptor type 11
CHEMBL3864
 IC50 8.42 7.99 3.8 8
MV4-11
CHEMBL613835
 IC50 7.41 7.41 39.0 1
KYSE-520 cell line
CHEMBL612701
 IC50 7.0 7.0 100.0 1
EMT6
CHEMBL614294
 IC50 5.6 5.375 2490.0 2
MDA-MB-468
CHEMBL614335
 IC50 5.51 5.51 3110.0 1
MDA-MB-231
CHEMBL400
 IC50 4.89 4.89 12940.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 24.0 mL.min-1.kg-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.0 mL.min-1.kg-1 Canis lupus familiaris
CL 6.0 mL.min-1.kg-1 Macaca fascicularis
F 78.0 % Mus musculus
F 100.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 60.0 % Macaca fascicularis
T1/2 2.0 hr Mus musculus
T1/2 8.0 hr Rattus norvegicus
T1/2 9.0 hr Canis lupus familiaris
T1/2 9.0 hr Macaca fascicularis
Tmax 0.8 hr Mus musculus
Tmax 1.0 hr Rattus norvegicus
Tmax 2.0 hr Canis lupus familiaris
Tmax 2.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 3.8 nM 8.42 Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 60 m... 35447031
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 10.0 nM 8.0 Inhibition of SHP2 (unknown origin) 37224022
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 11.0 nM 7.96 Allosteric inhibition of 6x-histidine tagged human SHP2 (Met1-L525 residues) exp... 32910655
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 11.0 nM 7.96 Allosteric inhibition of human SHP2 in human KYSE-520 cells assessed as reductio... 32910655
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 11.0 nM 7.96 Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP a... 35063735
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 11.0 nM 7.96 Inhibition of SHP (unknown origin) 33773287
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 11.0 nM 7.96 Inhibition of SHP2 (unknown origin) 39303516
Tyrosine-protein phosphatase non-receptor type 11 IC50 = 20.1 nM 7.7 Allosteric inhibition of N-terminal His-tagged human recombinant SHP2 extracted ... 39303516
MV4-11 IC50 = 39.0 nM 7.41 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 39303516
KYSE-520 cell line IC50 = 100.0 nM 7.0 Antiproliferative activity against human KYSE-520 cells 32910655
EMT6 IC50 = 2490.0 nM 5.6 Antiproliferative activity against mouse EMT6 cells assessed as inhibition of ce... 35447031
MDA-MB-468 IC50 = 3110.0 nM 5.51 Antiproliferative activity against human MDA-MB-468 cells assessed as inhibition... 35447031
EMT6 IC50 = 7030.0 nM 5.15 Antiproliferative activity against mouse EMT6 cells assessed as inhibition of ce... 35447031
MDA-MB-231 IC50 = 12940.0 nM 4.89 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 35447031

Literature References

PubMed DOI Target Context # Activities
32910655 10.1021/acs.jmedchem.0c01170 ADMET 37
35447031 10.1021/acs.jmedchem.2c00063 MDA-MB-231 16
- 10.6019/CHEMBL5303304 U2OS 9
- 10.6019/CHEMBL5303304 Fibroblast 6
32910655 10.1021/acs.jmedchem.0c01170 Unchecked 4
35447031 10.1021/acs.jmedchem.2c00063 EMT6 4
32910655 10.1021/acs.jmedchem.0c01170 KYSE-520 cell line 3
32910655 10.1021/acs.jmedchem.0c01170 No relevant target 3
39303516 10.1016/j.ejmech.2024.116830 MV4-11 3
39303516 10.1016/j.ejmech.2024.116830 Tyrosine-protein phosphatase non-receptor type 11 2
- 10.6019/CHEMBL5303304 HEK-293T 2
35447031 10.1021/acs.jmedchem.2c00063 MDA-MB-468 2
39303516 10.1016/j.ejmech.2024.116830 ADMET 2
32910655 10.1021/acs.jmedchem.0c01170 Tyrosine-protein phosphatase non-receptor type 11 2
35447031 10.1021/acs.jmedchem.2c00063 Tyrosine-protein phosphatase non-receptor type 11 1
35063735 10.1016/j.ejmech.2022.114106 Tyrosine-protein phosphatase non-receptor type 11 1
35447031 10.1021/acs.jmedchem.2c00063 CDK4/Cyclin D3 1
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein phosphatase non-receptor type 11 1
32910655 10.1021/acs.jmedchem.0c01170 Cytochrome P450 2D6 1
32910655 10.1021/acs.jmedchem.0c01170 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine