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Compound Detail

CHEMBL4465832

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O=C(Nc1ccccc1)c1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4465832
Phase Preclinical
Structure Type MOL
InChI Key DKBSGYPCHLEGLU-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

520.4
MW (Da)
3.66
ALogP
7
HBA
6
HBD
182.0
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O7P2S
MW 520.40
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.53

Activity Summary

IC50 5 meas. best 7.39
EC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Geranylgeranyl pyrophosphate synthase
CHEMBL4769
 IC50 7.39 7.3333 41.0 3
RPMI-8226
CHEMBL614882
 EC50 6.34 6.34 460.0 2
Farnesyl pyrophosphate synthase
CHEMBL1782
 IC50 5.52 5.52 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Geranylgeranyl pyrophosphate synthase IC50 = 41.0 nM 7.39 Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused ... 35077178
Geranylgeranyl pyrophosphate synthase IC50 = 49.0 nM 7.31 Inhibition of human N-terminal His6-tagged GGPPS expressed in Escherichia coli B... 30016091
Geranylgeranyl pyrophosphate synthase IC50 = 50.0 nM 7.3 Inhibition of human N-terminal His6-tagged GGPPS Y246D mutant expressed in Esche... 30016091
RPMI-8226 EC50 = 460.0 nM 6.34 Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTT assa... 30016091
RPMI-8226 EC50 = 460.0 nM 6.34 Antiproliferative activity against human RPMI-8226 cells assessed as reduction i... 35077178
Farnesyl pyrophosphate synthase IC50 = 3000.0 nM 5.52 Inhibition of human FPPS using [14C]-IPP and FPP as substrates after 10 mins by ... 30016091
Farnesyl pyrophosphate synthase IC50 = 3000.0 nM 5.52 Inhibition of human FPPS expressed in Escherichia coli BL21 (DE3) preincubated f... 35077178

Literature References

PubMed DOI Target Context # Activities
30016091 10.1021/acs.jmedchem.8b00886 Geranylgeranyl pyrophosphate synthase 2
30016091 10.1021/acs.jmedchem.8b00886 Farnesyl pyrophosphate synthase 1
30016091 10.1021/acs.jmedchem.8b00886 RPMI-8226 1
30016091 10.1021/acs.jmedchem.8b00886 Hydroxyapatite 1
35077178 10.1021/acs.jmedchem.1c01913 Geranylgeranyl pyrophosphate synthase 1
35077178 10.1021/acs.jmedchem.1c01913 RPMI-8226 1
35077178 10.1021/acs.jmedchem.1c01913 Farnesyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine