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Compound Detail

CHEMBL1350

TILUDRONIC ACID
💊 Approved Drug
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💊 Approved Drug
O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1350
Name TILUDRONIC ACID
Phase Approved
Structure Type MOL
InChI Key DKJJVAGXPKPDRL-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Acide tiludronique Acido tiludronico Skelid SR 41319 SR-41319 Tiludronate Tiludronic acid
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
19
Publications
7
Known Names
2
Indications

Molecular Properties

318.6
MW (Da)
2.07
ALogP
3
HBA
4
HBD
115.1
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1997
Availability Discontinued
Chirality Achiral

Routes of Administration

Oral

Flags

Natural Product
USAN Stem -dronate
USAN Year 1994

Extended Properties

Molecular Formula C7H9ClO6P2S
MW 318.61
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -0.78

Indications

Bone Diseases Otosclerosis

ATC Classification

M05BA05
tiludronic acid
Level 1: MUSCULO-SKELETAL SYSTEM
Level 2: DRUGS FOR TREATMENT OF BONE DISEASES

Activity Summary

IC50 3 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
72 kDa type IV collagenase
CHEMBL333
 IC50 5.14 5.14 7200.0 1
Matrix metalloproteinase-14
CHEMBL3869
 IC50 4.52 4.52 30500.0 1
Neutrophil collagenase
CHEMBL4588
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.3 mL.min-1.kg-1 Homo sapiens
CL 0.5 mL.min-1.kg-1 Canis lupus familiaris
CL 0.83 mL.min-1.kg-1 Macaca
CL 3.3 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
72 kDa type IV collagenase IC50 = 7200.0 nM 5.14 Inhibition of APMA-activated recombinant human MMP2 using Mca-Pro-Leu-Gly-Leu-Dp... 24071448
Matrix metalloproteinase-14 IC50 = 30500.0 nM 4.52 Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-... 24071448
Neutrophil collagenase IC50 = 32000.0 nM 4.5 Inhibition of MMP8 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-D... 24071448

Literature References

PubMed DOI Target Context # Activities
22194678 10.1371/journal.pcbi.1002310 Hepatotoxicity 14
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
15920768 10.1002/jps.20373 ADMET 8
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
15743175 10.1021/jm040830d ADMET 4
16019946 10.1080/00498250400028197 ADMET 4
15743175 10.1021/jm040830d No relevant target 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
26948801 10.1016/j.drudis.2016.02.015 Homo sapiens 2
24071448 10.1016/j.bmc.2013.08.054 Matrix metalloproteinase-14 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.1101/2020.04.21.054387 SARS-CoV-2 1
24071448 10.1016/j.bmc.2013.08.054 72 kDa type IV collagenase 1
24071448 10.1016/j.bmc.2013.08.054 Neutrophil collagenase 1
24071448 10.1016/j.bmc.2013.08.054 Matrix metalloproteinase-9 1
24071448 10.1016/j.bmc.2013.08.054 Hydroxyapatite 1
24071448 10.1016/j.bmc.2013.08.054 NON-PROTEIN TARGET 1
24071448 10.1016/j.bmc.2013.08.054 HepG2 1
15743175 10.1021/jm040830d Unchecked 1

Data from ChEMBL 36 via Core Engine