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Compound Detail

CHEMBL997

IBANDRONIC ACID
💊 Approved Drug
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💊 Approved Drug
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL997
Name IBANDRONIC ACID
Phase Approved
Structure Type MOL
InChI Key MPBVHIBUJCELCL-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Acide ibandronique Acido ibandronico Bondenza Ibandronate Ibandronic acid NSC-722623
8
Targets
27
Activities
3
Assay Types
4
PK Parameters
20
Publications
6
Known Names
11
Indications

Molecular Properties

319.2
MW (Da)
0.50
ALogP
4
HBA
5
HBD
138.5
PSA (Ų)
0.31
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1996
Availability Prescription
Chirality Achiral

Routes of Administration

Oral Parenteral

Flags

Natural Product
USAN Stem -andr-
USAN Year 1997

Extended Properties

Molecular Formula C9H23NO7P2
MW 319.23
Aromatic Rings 0
Heavy Atoms 19
NP-Likeness 0.01

Indications

Abdominal Pain Bone Diseases Bone Neoplasms Breast Neoplasms Hematologic Neoplasms Multiple Myeloma Neoplasm Metastasis Osteonecrosis Osteoporosis Osteoporosis, Postmenopausal Pain

ATC Classification

M05BA06
ibandronic acid
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: DRUGS FOR TREATMENT OF BONE DISEASES

Activity Summary

IC50 23 meas. best 7.7
Ki 3 meas. best 8.44
EC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 8.44 7.4967 3.6 3
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 7.7 6.935 20.0 6
Squalene synthase
CHEMBL3815
 IC50 6.19 6.19 640.0 1
Unchecked
CHEMBL612545
 IC50 6.04 5.0117 920.0 6
Trypanosoma brucei rhodesiense
CHEMBL612348
 IC50 6.02 6.02 955.0 2
Unchecked
CHEMBL612545
 EC50 6.0 6.0 1000.0 1
Entamoeba histolytica
CHEMBL612853
 IC50 4.27 4.27 54000.0 1
HFF
CHEMBL614071
 IC50 4.26 4.26 54920.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.23 4.1533 59000.0 3
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 4.1 4.0933 79430.0 3

Pharmacokinetic Data

Parameter Value Units Species
CL 1.8 mL.min-1.kg-1 Homo sapiens
Fu 0.15 - Homo sapiens
MRT 5.1 hr Homo sapiens
T1/2 14.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 3.6 nM 8.44 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase IC50 = 20.0 nM 7.7 Inhibitory activity against the human recombinant FPPSase (Farnesyl diphosphate)... 12014956
Farnesyl pyrophosphate synthase IC50 = 20.0 nM 7.7 Inhibition of human recombinant FPP synthase 34236862
Farnesyl pyrophosphate synthase IC50 = 25.4 nM 7.59 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 46.0 nM 7.34 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase Ki = 195.0 nM 6.71 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Farnesyl pyrophosphate synthase IC50 = 480.0 nM 6.32 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 478.63 nM 6.32 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Squalene synthase IC50 = 640.0 nM 6.19 Inhibition of squalene synthase in rat liver microsomes assessed as conversion o... 20299227
Unchecked IC50 = 920.0 nM 6.04 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Trypanosoma brucei rhodesiense IC50 = 960.0 nM 6.02 In vitro growth inhibition of bloodstream-form Trypanosoma brucei rhodesiense Tr... 12086478
Trypanosoma brucei rhodesiense IC50 = 954.99 nM 6.02 Predicted pIC50 against Trypomastigotes Brucei rhodesiense. 12086478
Unchecked EC50 = 1000.0 nM 6.0 Effective concentration to activate gammadelta T cells 12383012
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of Plasmodium vivax FPPS expressed in Escherichia coli BL21 by spectr... 19053772
Farnesyl pyrophosphate synthase IC50 = 1052.0 nM 5.98 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899
Unchecked IC50 = 31000.0 nM 4.51 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 30902.95 nM 4.51 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
Unchecked IC50 = 31000.0 nM 4.51 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 31622.78 nM 4.5 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Entamoeba histolytica IC50 = 54000.0 nM 4.27 Antimicrobial activity against Entamoeba histolytica 20185316

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 22
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 16
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
14711309 10.1021/jm0303709 Unchecked 4
18426954 10.1124/dmd.108.020479 ADMET 4
37468498 10.1038/s41467-023-40064-9 Alpha-1A adrenergic receptor 4
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
37468498 10.1038/s41467-023-40064-9 Cannabinoid receptor 1 4
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 3
37468498 10.1038/s41467-023-40064-9 Androgen receptor 3
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 3
20299227 10.1016/j.bmc.2010.02.058 Squalene synthase 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 3
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
37468498 10.1038/s41467-023-40064-9 Histamine H2 receptor 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
33369426 10.1021/acs.jmedchem.0c01762 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase 2

Data from ChEMBL 36 via Core Engine