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Compound Detail

CHEMBL397829

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O=C(O)C(O)(Cc1cccnc1)P(=O)(O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL397829
Phase Preclinical
Structure Type MOL
InChI Key FJVYPXVLXQXDHM-UHFFFAOYSA-N
3
Targets
19
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names

Molecular Properties

247.1
MW (Da)
-0.43
ALogP
4
HBA
4
HBD
128.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H10NO6P
MW 247.14
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.04

Activity Summary

IC50 16 meas. best 5.64
Ki 3 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.64 5.64 2300.0 1
Unchecked
CHEMBL612545
 IC50 4.62 4.49 24100.0 6
Unchecked
CHEMBL612545
 Ki 4.47 4.47 33560.0 1
Farnesyl pyrophosphate synthase
CHEMBL1782
 Ki 4.21 4.11 61000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 2300.0 nM 5.64 Reduction of viability of mouse J744 cells after 48 hrs 17975902
Unchecked IC50 = 24100.0 nM 4.62 Inhibition of RGGT 17975902
Unchecked IC50 = 24100.0 nM 4.62 Inhibition of rat RabGGTase using [3H]GGPP by scintillation counting 25530833
Unchecked IC50 = 32000.0 nM 4.5 Inhibition of recombinant RGGT assessed as incorporation of [3H]GGPP into His-ta... 20394422
Unchecked IC50 = 32000.0 nM 4.5 Inhibition of GGTase 2 (unknown origin) 25935643
Unchecked Ki = 33560.0 nM 4.47 Inhibition of recombinant RGGT by uncompetitive inhibition based Lineweaver-Burk... 20394422
Unchecked IC50 = 39000.0 nM 4.41 Inhibition of recombinant RGGT assessed as incorporation of [3H]GGPP into His-ta... 20394422
Unchecked IC50 = 51700.0 nM 4.29 Inhibition of recombinant RGGT assessed as incorporation of [3H]GGPP into His-ta... 20394422
Farnesyl pyrophosphate synthase Ki = 61000.0 nM 4.21 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10... 18327899
Farnesyl pyrophosphate synthase Ki = 97500.0 nM 4.01 Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 18327899

Literature References

PubMed DOI Target Context # Activities
20394422 10.1021/jm900232u Unchecked 14
25935643 10.1016/j.bmcl.2015.04.021 Unchecked 4
18327899 10.1021/jm7015733 Farnesyl pyrophosphate synthase 4
20394422 10.1021/jm900232u Farnesyl pyrophosphate synthase 4
20394422 10.1021/jm900232u Geranylgeranyl pyrophosphate synthase 3
25935643 10.1016/j.bmcl.2015.04.021 RPMI-8226 3
17975902 10.1021/jm0702884 Unchecked 3
20394422 10.1021/jm900232u J774 3
19894725 10.1021/jm901117d Unchecked 2
25530833 10.1039/c2md20299a Unchecked 2
18327899 10.1021/jm7015733 Rattus norvegicus 1
20394422 10.1021/jm900232u Geranylgeranyl transferase type-2 subunit alpha 1
20394422 10.1021/jm900232u Osteoclast 1
20394422 10.1021/jm900232u Rattus norvegicus 1
17975902 10.1021/jm0702884 ADMET 1
25935643 10.1016/j.bmcl.2015.04.021 Farnesyl pyrophosphate synthase 1
25935643 10.1016/j.bmcl.2015.04.021 Geranylgeranyl transferase type I 1
17975902 10.1021/jm0702884 Farnesyl pyrophosphate synthase 1

Data from ChEMBL 36 via Core Engine