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Compound Detail

CHEMBL1231307

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O=C(O)Cn1c(C(=O)O)cc2ccc3ccccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1231307
Phase Preclinical
Structure Type MOL
InChI Key AKGLRHRNGGDMDM-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.58
ALogP
3
HBA
2
HBD
79.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H11NO4
MW 269.26
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.54

Activity Summary

IC50 8 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 6.7 6.0225 200.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Farnesyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of FPPS (unknown origin) 24811300
Farnesyl pyrophosphate synthase IC50 = 200.0 nM 6.7 Inhibition of FPPS (unknown origin) 24911527
Farnesyl pyrophosphate synthase IC50 = 850.0 nM 6.07 Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escheric... 28208018
Farnesyl pyrophosphate synthase IC50 = 920.0 nM 6.04 Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... 23998921
Farnesyl pyrophosphate synthase IC50 = 920.0 nM 6.04 Allosteric inhibition of human recombinant FPPS using GPP and [3H]IPP as substra... 24911527
Farnesyl pyrophosphate synthase IC50 = 920.0 nM 6.04 Inhibition of human FPPS 25630225
Farnesyl pyrophosphate synthase IC50 = 1300.0 nM 5.89 Allosteric inhibition of N-terminal His-tagged human FPPS expressed in Escherich... 31577901
Farnesyl pyrophosphate synthase IC50 = 20000.0 nM 4.7 Inhibition of human recombinant FPPS using GPP/[3H]IPP as substrate incubated fo... 23998921

Literature References

PubMed DOI Target Context # Activities
24911527 10.1021/jm500629e Farnesyl pyrophosphate synthase 10
23998921 10.1021/jm400946f Farnesyl pyrophosphate synthase 4
25630225 10.1016/j.bmcl.2014.12.089 Farnesyl pyrophosphate synthase 2
28208018 10.1021/acs.jmedchem.6b01888 Farnesyl pyrophosphate synthase 2
23998921 10.1021/jm400946f Geranylgeranyl pyrophosphate synthase 1
24811300 10.1016/j.bmc.2014.04.019 Farnesyl pyrophosphate synthase 1
24911527 10.1021/jm500629e ADMET 1
31577901 10.1021/acs.jmedchem.9b01104 Farnesyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine