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Compound Detail

CHEMBL1255589

LORGLUMIDE SODIUM
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CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)c1ccc(Cl)c(Cl)c1.[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1255589
Name LORGLUMIDE SODIUM
Phase Preclinical
Structure Type MOL
InChI Key JCNPYMDDOUQTBK-UHFFFAOYSA-M
Parent Compound CHEMBL24938
Active Moiety CHEMBL24938
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

459.4
MW (Da)
5.17
ALogP
3
HBA
2
HBD
86.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H31Cl2N2NaO4
MW 481.40
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -0.69

Activity Summary

IC50 6 meas. best 6.77
Ki 2 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholecystokinin receptor type A
CHEMBL2871
 IC50 6.77 6.77 170.0 1
AGS
CHEMBL613860
 IC50 6.54 6.54 289.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.5 6.435 316.0 2
MAC13
CHEMBL614042
 IC50 6.38 6.38 421.0 1
MAC16
CHEMBL614318
 IC50 6.07 6.07 861.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 5.7 5.7 2010.0 1
Solute carrier organic anion transporter family member 1B3
CHEMBL1743121
 Ki 5.57 5.57 2710.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholecystokinin receptor type A IC50 = 170.0 nM 6.77 Displacement of [125]I-CCK-8 from CCK-A receptor in rat pancreatic membrane afte... -
AGS IC50 = 289.0 nM 6.54 Antiproliferative activity against human AGS cells assessed as reduction in cell... -
NON-PROTEIN TARGET IC50 = 316.0 nM 6.5 Antiproliferative activity against human PANC cells assessed as reduction in cel... -
MAC13 IC50 = 421.0 nM 6.38 Antiproliferative activity against mouse MAC13 cells assessed as reduction in ce... -
NON-PROTEIN TARGET IC50 = 425.0 nM 6.37 Antiproliferative activity against human MiaPaCa cells assessed as reduction in ... -
MAC16 IC50 = 861.0 nM 6.07 Antiproliferative activity against mouse MAC16 cells assessed as reduction in ce... -
Solute carrier organic anion transporter family member 1B1 Ki = 2010.0 nM 5.7 Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells 23571415
Solute carrier organic anion transporter family member 1B3 Ki = 2710.0 nM 5.57 Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells 23571415

Literature References

PubMed DOI Target Context # Activities
- 10.1039/C6MD00052E NON-PROTEIN TARGET 3
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 2
17417631 10.1038/nchembio873 Unchecked 1
- 10.1039/C6MD00052E Unchecked 1
- 10.1039/C6MD00052E Cholecystokinin receptor type A 1
- 10.1039/C6MD00052E AGS 1
- 10.1039/C6MD00052E MAC13 1
- 10.1039/C6MD00052E MAC16 1
- 10.1101/2020.04.03.023846 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine