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Compound Detail

CHEMBL1615246

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O=P(O)(O)Cc1ccc(-c2ccccc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1615246
Phase Preclinical
Structure Type MOL
InChI Key JTYLHYFDHHMHKD-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

249.2
MW (Da)
2.43
ALogP
2
HBA
2
HBD
70.4
PSA (Ų)
0.82
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 C12H12NO3P
MW 249.21
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.46

Activity Summary

Ki 7 meas. best 6.38
IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.38 6.0467 416.9 6
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL4091
 IC50 6.08 6.08 840.0 1
1-deoxy-D-xylulose 5-phosphate reductoisomerase
CHEMBL5630
 Ki 5.5 5.5 3200.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.83 10'5/M Escherichia coli
Ka 4.67 10'5/M Plasmodium falciparum
Ka 4.44 10'5/M Mycobacterium tuberculosis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 416.87 nM 6.38 Inhibition of Escherichia coli recombinant DXR using DXP as substrate and MgCl2 ... 21561155
Unchecked Ki = 420.0 nM 6.38 Inhibition of Escherichia coli recombinant DXR using DXP as substrate and MgCl2 ... 21561155
Unchecked Ki = 420.0 nM 6.38 Inhibition of Escherichia coli DXR using DXP as substrate preincubated for 5 min... 23050057
1-deoxy-D-xylulose 5-phosphate reductoisomerase IC50 = 840.0 nM 6.08 Inhibition of Escherichia coli DXR 21379374
Unchecked Ki = 1100.0 nM 5.96 Inhibition of His6-tagged Plasmodium falciparum DXR expressed in Escherichia col... 23050057
Unchecked Ki = 2100.0 nM 5.68 Inhibition of recombinant Toxoplasma gondii DXR catalytic domain (68 to 513) exp... 23428849
1-deoxy-D-xylulose 5-phosphate reductoisomerase Ki = 3200.0 nM 5.5 Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichi... 21561155
Unchecked Ki = 3200.0 nM 5.5 Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate preincubated... 23050057

Literature References

PubMed DOI Target Context # Activities
23050057 10.1021/ml300071w Unchecked 6
21561155 10.1021/jm200363d Unchecked 2
21379374 10.1021/ml100243r 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
21561155 10.1021/jm200363d 1-deoxy-D-xylulose 5-phosphate reductoisomerase 1
23428849 10.1016/j.bmcl.2013.01.097 Unchecked 1

Data from ChEMBL 36 via Core Engine