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Compound Detail

CHEMBL780

PENTETIC ACID
💊 Approved Drug
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💊 Approved Drug
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL780
Name PENTETIC ACID
Phase Approved
Structure Type MOL
InChI Key QPCDCPDFJACHGM-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Acide pentetique Acido pentetico DTP-A DTPA Nanodtpa NSC-7340 Pentetic acid Pentetic acid component of nano-dtpa capsule dtpa Pentetic acid component of nanodtpa dtpa Pentetic acid component of nanodtpa zn-dtpa dtpa
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
20
Publications
10
Known Names
2
Indications

Molecular Properties

393.4
MW (Da)
-2.68
ALogP
8
HBA
5
HBD
196.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2004
Availability Discontinued
Chirality Achiral

Routes of Administration

Parenteral Topical

Flags

Black Box Warning Natural Product
USAN Year 1964

Extended Properties

Molecular Formula C14H23N3O10
MW 393.35
Aromatic Rings 0
Heavy Atoms 27
NP-Likeness -0.31

Indications

Brain Neoplasms Lymphoma

Activity Summary

IC50 7 meas. best 6.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.05 5.6933 896.0 3
HepG2
CHEMBL395
 IC50 4.42 4.42 38300.0 1
HT-29
CHEMBL384
 IC50 4.41 4.41 39100.0 1
No relevant target
CHEMBL2362975
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 895.97 nM 6.05 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Unchecked IC50 = 2958.8 nM 5.53 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 3140.5 nM 5.5 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
HepG2 IC50 = 38300.0 nM 4.42 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 29233652
HT-29 IC50 = 39100.0 nM 4.41 Cytotoxicity against human HT29 cells after 72 hrs by MTS assay 18345610
No relevant target IC50 = 90000.0 nM 4.05 Metal chelating activity assessed as inhibition of Fe2+-ferrozine complex format... 26447940

Literature References

PubMed DOI Target Context # Activities
2909726 10.1021/jm00121a026 Rattus norvegicus 107
2491892 10.1021/jm00121a042 Mus musculus 14
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
9719608 10.1021/jm980152t No relevant target 6
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
29233652 10.1016/j.bmcl.2017.11.048 HepG2 3
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
37468498 10.1038/s41467-023-40064-9 Thromboxane A2 receptor 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M1 2
28841514 10.1016/j.ejmech.2017.08.021 No relevant target 2
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
8759630 10.1021/jm9602118 No relevant target 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 2
38318365 10.1016/j.isci.2024.108907 Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 1
- 10.1007/s00044-012-0229-1 Bacillus subtilis 1
- 10.1007/s00044-012-0229-1 Escherichia coli 1
9719608 10.1021/jm980152t Mus musculus 1

Data from ChEMBL 36 via Core Engine