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Compound Detail

CHEMBL4297442

OLITIGALTIN
🧪 Phase II
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🧪 Phase II
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4297442
Name OLITIGALTIN
Phase Phase II
Structure Type MOL
InChI Key YGIDGBAHDZEYMT-MQFIMZJJSA-N

Known Names

GB-0139 GB0139 Olitigaltin Olitigaltina Olitigaltine Td 139 Td-139 Td139
4
Targets
16
Activities
2
Assay Types
10
PK Parameters
14
Publications
8
Known Names
3
Indications
1
Mechanisms

Molecular Properties

648.6
MW (Da)
-0.12
ALogP
15
HBA
6
HBD
201.3
PSA (Ų)
0.15
QED
3
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -galtin
USAN Year 2021

Extended Properties

Molecular Formula C28H30F2N6O8S
MW 648.65
Aromatic Rings 4
Heavy Atoms 45
NP-Likeness -0.29

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Galectin-3 inhibitor INHIBITOR Galectin-3 ✓ ✓

Indications

Idiopathic Pulmonary Fibrosis Fibrosis Severe Acute Respiratory Syndrome

Activity Summary

Kd 12 meas. best 8.66
IC50 4 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Galectin-3
CHEMBL4531
 Kd 8.66 8.145 2.2 4
Galectin-3
CHEMBL4531
 IC50 8.0 7.55 10.0 2
Galectin-1
CHEMBL4915
 Kd 7.92 7.265 12.0 4
Galectin-3
CHEMBL3668
 Kd 7.21 7.21 61.0 1
Galectin-3
CHEMBL3668
 IC50 7.17 6.845 67.0 2
Galectin-8
CHEMBL5475
 Kd 4.67 4.37 21600.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 194.59 ng.hr.mL-1 Mus musculus
AUC 11027.05 ng.hr.mL-1 Mus musculus
CL 30.0 mL.min-1.kg-1 Mus musculus
CL 22.0 mL.min-1.kg-1 Mus musculus
Cmax 10300.0 nM Mus musculus
Cmax 300.0 nM Mus musculus
F 1.0 % Mus musculus
F 66.0 % Mus musculus
F 1.0 % Rattus norvegicus
T1/2 1.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Galectin-3 Kd = 2.2 nM 8.66 Binding affinity at recombinant human Galectin-3 assessed as dissociation consta... 38394996
Galectin-3 Kd = 2.3 nM 8.64 Binding affinity to galectin-3 (unknown origin) assessed as dissociation constan... 38059452
Galectin-3 IC50 = 10.0 nM 8.0 Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins b... 33988358
Galectin-1 Kd = 12.0 nM 7.92 Binding affinity to galectin-1 (unknown origin) assessed as dissociation constan... 38059452
Galectin-1 Kd = 12.0 nM 7.92 Binding affinity to human Gal-1 expressed in Escherichia coli BL21star (DE3) by ... 37736168
Galectin-1 Kd = 12.0 nM 7.92 Binding affinity to human galectin-1 assessed as dissociation constant by compet... 38804039
Galectin-3 Kd = 14.0 nM 7.85 Binding affinity to human Gal-3 expressed in Escherichia coli BL21star (DE3) cel... 37736168
Galectin-3 Kd = 37.0 nM 7.43 Binding affinity to human Gal-3 expressed in Escherichia coli BL21 (DE3) cells b... 37736168
Galectin-3 Kd = 61.0 nM 7.21 Binding affinity to mouse galectin-3 assessed as dissociation constant by compet... 38804039
Galectin-3 IC50 = 67.0 nM 7.17 Inhibition of biotin-asialofetuin binding to mouse Gal3 measured after 90 mins b... 33988358
Galectin-3 IC50 = 80.0 nM 7.1 Inhibition of human Gal3-induced chemotaxis using human monocyte incubated for 4... 33988358
Galectin-3 IC50 = 300.0 nM 6.52 Inhibition of moues Gal3-induced hemagglutination using mouse RBC incubated for ... 33988358
Galectin-1 Kd = 5000.0 nM 5.3 Binding affinity to human Gal-1 expressed in Escherichia coli BL21 (DE3) by comp... 37736168
Galectin-8 Kd = 21600.0 nM 4.67 Binding affinity to C-terminal domain human Gal-8 expressed in Escherichia coli ... 37736168
Galectin-8 Kd = 86000.0 nM 4.07 Binding affinity to N-terminal domain human Gal-8 expressed in Escherichia coli ... 37736168

Literature References

PubMed DOI Target Context # Activities
33988358 10.1021/acs.jmedchem.0c02001 ADMET 11
33988358 10.1021/acs.jmedchem.0c02001 Galectin-3 5
36154172 10.1021/acs.jmedchem.2c00660 ADMET 5
37736168 10.1021/acsmedchemlett.3c00261 Galectin-8 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
37736168 10.1021/acsmedchemlett.3c00261 Galectin-3 2
37736168 10.1021/acsmedchemlett.3c00261 Galectin-1 2
36154172 10.1021/acs.jmedchem.2c00660 No relevant target 1
38394996 10.1016/j.bmc.2024.117638 Galectin-3 1
38059452 10.1021/acs.jmedchem.3c01787 Galectin-1 1
38059452 10.1021/acs.jmedchem.3c01787 Galectin-3 1
37736168 10.1021/acsmedchemlett.3c00261 MRC5 1
38804039 10.1021/acs.jmedchem.4c00485 Galectin-1 1
38804039 10.1021/acs.jmedchem.4c00485 Galectin-3 1

Data from ChEMBL 36 via Core Engine