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Compound Detail

CHEMBL2289494

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CC(C)Nc1nc(Nc2ccccc2)nc(Cl)c1-c1c(F)cccc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2289494
Phase Preclinical
Structure Type MOL
InChI Key ABADREUEDXTCHZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.3
MW (Da)
6.15
ALogP
4
HBA
2
HBD
49.8
PSA (Ų)
0.51
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17Cl2FN4
MW 391.28
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 4.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic
CHEMBL2285354
 IC50 4.47 4.47 34000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic IC50 = 34000.0 nM 4.47 Inhibition of Arabidopsis thaliana IspC expressed in Escherichia coli after 40 m... 23471898

Literature References

PubMed DOI Target Context # Activities
23471898 10.1002/ps.3479 Lemna minor 2
23471898 10.1002/ps.3479 1-deoxy-D-xylulose 5-phosphate reductoisomerase, chloroplastic 1

Data from ChEMBL 36 via Core Engine