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Compound Detail

CHEMBL1197363

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NCCNC(=O)C[C@H]1CC[C@]2(CC1)OO[C@]1(O2)C2CC3CC(C2)CC1C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1197363
Phase Preclinical
Structure Type MOL
InChI Key OLDZASWGXMQRLP-DHXCXUMTSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
2.47
ALogP
5
HBA
2
HBD
82.8
PSA (Ų)
0.75
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 C20H32N2O4
MW 364.49
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.81

Activity Summary

EC50 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.44 8.44 3.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.167 hr Mus musculus
T1/2 1.07 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 3.6 nM 8.44 Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum W2 i... 28692297

Literature References

PubMed DOI Target Context # Activities
28692297 10.1021/acs.jmedchem.7b00699 Liver 3
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium berghei 2
28692297 10.1021/acs.jmedchem.7b00699 Plasmodium falciparum 1

Data from ChEMBL 36 via Core Engine