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Compound Detail

CHEMBL180570

MEDRONIC ACID
🧪 Phase III
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🧪 Phase III
O=P(O)(O)CP(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180570
Name MEDRONIC ACID
Phase Phase III
Structure Type MOL
InChI Key MBKDYNNUVRNNRF-UHFFFAOYSA-N

Known Names

Acide medronique Acido medronico Medronate Medronic acid Phosphonic acid, methylenebis- Phosphonic acid, methylenedi-
3
Targets
13
Activities
3
Assay Types
1
PK Parameters
20
Publications
6
Known Names
3
Indications

Molecular Properties

176.0
MW (Da)
-0.70
ALogP
2
HBA
4
HBD
115.1
PSA (Ų)
0.41
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Stem -dronate
USAN Year 1977

Extended Properties

Molecular Formula CH6O6P2
MW 176.00
Aromatic Rings 0
Heavy Atoms 9
NP-Likeness 0.30

Indications

Osteogenesis Imperfecta Renal Insufficiency, Chronic Osteoporosis, Postmenopausal

Activity Summary

Ki 7 meas. best 8.52
EC50 3 meas. best 6.46
IC50 3 meas. best 4.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Type IV secretion-like conjugative transfer relaxase protein TraI
CHEMBL4296318
 Ki 8.52 8.52 3.0 1
Escherichia coli
CHEMBL354
 EC50 6.46 6.375 350.0 2
72 kDa type IV collagenase
CHEMBL333
 IC50 4.31 4.31 49000.0 1

Pharmacokinetic Data

Parameter Value Units Species
KA 0.2 mM Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Type IV secretion-like conjugative transfer relaxase protein TraI Ki = 3.0 nM 8.52 Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as o... 17630285
Escherichia coli EC50 = 350.0 nM 6.46 Inhibition of conjugate DNA transfer between tetracycline-resistant F plasmid po... 17630285
Escherichia coli EC50 = 510.0 nM 6.29 Cytotoxicity against tetracycline-resistant F plasmid positive Escherichia coli ... 17630285
72 kDa type IV collagenase IC50 = 49000.0 nM 4.31 Inhibition of human recombinant MMP-2 pretreated for 30 mins measured 2 to 4 hrs... 24813742

Literature References

PubMed DOI Target Context # Activities
17630285 10.1073/pnas.0702760104 Escherichia coli 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
10411483 10.1021/jm991008q Ornithine transcarbamylase, mitochondrial 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
29681152 10.1021/acs.jmedchem.7b01906 No relevant target 2
17630285 10.1073/pnas.0702760104 Type IV secretion-like conjugative transfer relaxase protein TraI 2
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 2 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
27769035 10.1016/j.ejmech.2016.10.013 Unchecked 1
25893039 10.1021/ml5004603 Hydroxyapatite 1
24813742 10.1016/j.bmcl.2014.04.077 72 kDa type IV collagenase 1
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 1 1
24813742 10.1016/j.bmcl.2014.04.077 Carbonic anhydrase 9 1
24583353 10.1016/j.ejmech.2014.02.008 Fe(3+)-Zn(2+) purple acid phosphatase 1
21863853 10.1021/jm200521a A549 1
15745821 10.1016/j.bmcl.2005.01.049 Carbonic anhydrase 9 1
15745821 10.1016/j.bmcl.2005.01.049 Carbonic anhydrase 5A, mitochondrial 1
15745821 10.1016/j.bmcl.2005.01.049 Carbonic anhydrase 4 1
15745821 10.1016/j.bmcl.2005.01.049 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine