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Compound Detail

CHEMBL3612101

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CCC(C)OP(=O)(N/N=C/c1cccnc1Br)OC(C)CC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612101
Phase Preclinical
Structure Type MOL
InChI Key MOXGABRTCQKNGC-LICLKQGHSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

392.2
MW (Da)
4.51
ALogP
5
HBA
1
HBD
72.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H23BrN3O3P
MW 392.23
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.69

Activity Summary

IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leishmania braziliensis
CHEMBL612878
 IC50 5.28 5.28 5200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leishmania braziliensis IC50 = 5200.0 nM 5.28 Leishmanicidal activity against Leishmania braziliensis MHOM/BR/01/BA788 after 4... 26107111

Literature References

PubMed DOI Target Context # Activities
26107111 10.1016/j.ejmech.2015.06.014 Leishmania amazonensis 12
26107111 10.1016/j.ejmech.2015.06.014 Leishmania braziliensis 2
26107111 10.1016/j.ejmech.2015.06.014 J774 1

Data from ChEMBL 36 via Core Engine