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Compound Detail

CHEMBL53950

INCADRONIC ACID
🧪 Phase II
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🧪 Phase II
O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53950
Name INCADRONIC ACID
Phase Phase II
Structure Type MOL
InChI Key LWRDQHOZTAOILO-UHFFFAOYSA-N

Known Names

Acide incadronique Acido incadronico Incadronic acid NSC-723271
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

287.2
MW (Da)
0.94
ALogP
3
HBA
5
HBD
127.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C8H19NO6P2
MW 287.19
Aromatic Rings 0
Heavy Atoms 17
NP-Likeness 0.04

Activity Summary

IC50 14 meas. best 7.52
Ki 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 7.66 7.66 22.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 7.52 6.9333 30.0 3
Unchecked
CHEMBL612545
 IC50 4.96 4.8875 11000.0 4
HFF
CHEMBL614071
 IC50 4.4 4.4 39650.0 1
Vacuolar-type proton translocating pyrophosphatase 1
CHEMBL4386
 IC50 4.35 4.35 44300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase Ki = 22.0 nM 7.66 Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopenteny... 14613320
Farnesyl pyrophosphate synthase IC50 = 30.0 nM 7.52 Inhibition of recombinant human FPPS expressed in Escherichia coli by scintillat... 21780776
Farnesyl pyrophosphate synthase IC50 = 230.0 nM 6.64 Inhibitory activity against farnesyl Pyrophosphate Synthase was determined 14613320
Farnesyl pyrophosphate synthase IC50 = 229.09 nM 6.64 Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? ... 14613320
Unchecked IC50 = 11000.0 nM 4.96 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
Unchecked IC50 = 11481.54 nM 4.94 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using i... 14711309
Unchecked IC50 = 14791.08 nM 4.83 pIC50 value for stimulation of TNF-alpha release in gamma-delta T cells, using a... 14711309
Unchecked IC50 = 15000.0 nM 4.82 Inhibitory activity, for stimulation of TNF-alpha release in gamma-delta T cells... 14711309
HFF IC50 = 39650.0 nM 4.4 In vitro inhibitory concentration against the growth of Toxoplasma gondii in hum... 15857119
Vacuolar-type proton translocating pyrophosphatase 1 IC50 = 44300.0 nM 4.35 Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase ex... 16162013

Literature References

PubMed DOI Target Context # Activities
14711309 10.1021/jm0303709 Unchecked 4
14613320 10.1021/jm0302344 Farnesyl pyrophosphate synthase 3
24928399 10.1016/j.bmcl.2014.05.071 NON-PROTEIN TARGET 2
16162013 10.1021/jm058220g Vacuolar-type proton translocating pyrophosphatase 1 2
31296439 10.1016/j.bmc.2019.07.004 Trypanosoma cruzi 1
24928399 10.1016/j.bmcl.2014.05.071 MCF7 1
21780776 10.1021/jm200587f Rattus norvegicus 1
21780776 10.1021/jm200587f Farnesyl pyrophosphate synthase 1
20185316 10.1016/j.bmc.2010.01.068 Entamoeba histolytica 1
20185316 10.1016/j.bmc.2010.01.068 Plasmodium falciparum 1
17149863 10.1021/jm060492b Escherichia coli 1
16162013 10.1021/jm058220g KB 1
15857119 10.1021/jm040132t ADMET 1
15857119 10.1021/jm040132t KB 1
15857119 10.1021/jm040132t HFF 1
12086477 10.1021/jm010279+ Rattus norvegicus 1
12166945 10.1021/jm020819i Rattus norvegicus 1
14695831 10.1021/jm030084x KB 1
14695831 10.1021/jm030084x Plasmodium falciparum 1
14695831 10.1021/jm030084x Entamoeba histolytica 1

Data from ChEMBL 36 via Core Engine