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Compound Detail

CHEMBL1214609

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COc1cc(CCc2cc3c(N)nc(N)nc3s2)c(Br)c(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1214609
Phase Preclinical
Structure Type MOL
InChI Key OGVSFMIDAZPLJT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

439.3
MW (Da)
3.43
ALogP
8
HBA
2
HBD
105.5
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19BrN4O3S
MW 439.34
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.38

Activity Summary

IC50 1 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cryptosporidium parvum
CHEMBL612855
 IC50 5.3 5.3 5000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cryptosporidium parvum IC50 = 5000.0 nM 5.3 Antimicrobial activity against Cryptosporidium parvum 20185316

Literature References

PubMed DOI Target Context # Activities
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1

Data from ChEMBL 36 via Core Engine