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Compound Detail

CHEMBL834

PAMIDRONIC ACID
💊 Approved Drug
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💊 Approved Drug
NCCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL834
Name PAMIDRONIC ACID
Phase Approved
Structure Type MOL
InChI Key WRUUGTRCQOWXEG-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Acide pamidronique Acido pamidronico Pamidronate Pamidronic acid Ribodroat
11
Targets
39
Activities
3
Assay Types
6
PK Parameters
20
Publications
5
Known Names
5
Indications

Molecular Properties

235.1
MW (Da)
-1.66
ALogP
4
HBA
6
HBD
161.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1991
Availability Prescription
Chirality Achiral

Routes of Administration

Parenteral

Flags

Natural Product
USAN Stem -dronate
USAN Year 1990

Extended Properties

Molecular Formula C3H11NO7P2
MW 235.07
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness 0.59

Indications

Bone Diseases Multiple Myeloma Breast Neoplasms Low Back Pain Osteoporosis

ATC Classification

M05BA03
pamidronic acid
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: DRUGS FOR TREATMENT OF BONE DISEASES

Activity Summary

IC50 32 meas. best 6.7
Ki 5 meas. best 7.25
EC50 2 meas. best 5.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.25 6.8267 55.9 3
Farnesyl pyrophosphate synthase
CHEMBL3693
 Ki 6.72 6.72 190.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.7 6.1871 200.0 7
Mus musculus
CHEMBL375
 IC50 6.7 5.5 200.0 3
Unchecked
CHEMBL612545
 EC50 5.25 4.81 5660.0 2
MCF7
CHEMBL387
 IC50 4.64 4.64 22900.0 1
13762
CHEMBL613867
 IC50 4.47 4.47 33600.0 1
Toxoplasma gondii
CHEMBL612888
 IC50 4.45 4.45 35600.0 1
HFF
CHEMBL614071
 IC50 4.42 4.42 38000.0 1
Hypoxanthine-guanine phosphoribosyltransferase
CHEMBL5069
 Ki 4.3 4.3 50600.0 1
Trypanosoma cruzi
CHEMBL368
 IC50 4.22 4.205 60000.0 2
Unchecked
CHEMBL612545
 IC50 4.21 4.21 61659.5 2
NCI-H460
CHEMBL396
 IC50 4.14 4.14 71800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 2.5 mL.min-1.kg-1 Homo sapiens
F 1.74 % Eutheria
F 0.44 % Eutheria
MRT 12.0 hr Homo sapiens
T1/2 32.0 hr Homo sapiens
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 55.9 nM 7.25 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 180.0 nM 6.75 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase Ki = 190.0 nM 6.72 Binding affinity towards Farnesyl diphosphate synthase from leishmania major 15828834
Mus musculus IC50 = 200.0 nM 6.7 Inhibition of bone resorption in the calvaria assay of mouse 12166945
Farnesyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibitory activity against the human recombinant FPPSase (Farnesyl diphosphate)... 12014956
Farnesyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of recombinant human FPPS expressed in Escherichia coli by scintillat... 21780776
Farnesyl pyrophosphate synthase Ki = 331.4 nM 6.48 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 353.2 nM 6.45 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 500.0 nM 6.3 Inhibition of human recombinant FPP synthase expressed in Escherichia coli S100 ... 34236862
Mus musculus IC50 = 1600.0 nM 5.8 In vitro inhibitory concentration against bone resorption in 17 day old fetal mo... 15828834
Farnesyl pyrophosphate synthase IC50 = 1862.09 nM 5.73 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Farnesyl pyrophosphate synthase IC50 = 1900.0 nM 5.72 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 1932.0 nM 5.71 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Unchecked EC50 = 5660.0 nM 5.25 Effective concentration to activate gammadelta T cells 12383012
MCF7 IC50 = 22900.0 nM 4.64 Cytotoxicity against human MCF7 cells assessed as cell growth inhibition measure... 33132173
13762 IC50 = 33600.0 nM 4.47 Antiproliferative activity against rat 13762 cell line 16970405
Toxoplasma gondii IC50 = 35600.0 nM 4.45 Inhibition of Toxoplasma gondii tachyzoites in human foreskin fibroblast monolay... 11300872
HFF IC50 = 38000.0 nM 4.42 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
Unchecked EC50 = 43000.0 nM 4.37 Effective concentration against human Gamma delta T cells 15828834
Hypoxanthine-guanine phosphoribosyltransferase Ki = 50600.0 nM 4.3 Inhibition of hypoxanthine-guanine phosphoribosyltransferase (TcHPRT) 15357980

Literature References

PubMed DOI Target Context # Activities
16472241 10.2174/1570163043334794 Hepatotoxicity 18
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
12166945 10.1021/jm020819i Rattus norvegicus 8
11020278 10.1021/jm980645y ADMET 6
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 4
18426954 10.1124/dmd.108.020479 ADMET 4
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
14711309 10.1021/jm0303709 Unchecked 4
17630285 10.1073/pnas.0702760104 Escherichia coli 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
23748153 10.1016/j.ejmech.2013.04.032 Osteoclast 3
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
22931300 10.1021/tx300075j Cytochrome P450 3A4 2
12166945 10.1021/jm020819i Mus musculus 2

Data from ChEMBL 36 via Core Engine