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Compound Detail

CHEMBL87905

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O=C(CC1NCCCC1=O)Cn1cnc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87905
Phase Preclinical
Structure Type MOL
InChI Key XMTRHUXNVILVRJ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

299.3
MW (Da)
0.68
ALogP
6
HBA
1
HBD
81.1
PSA (Ų)
0.90
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 C16H17N3O3
MW 299.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.41

Activity Summary

EC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.7 7.7 20.0 1
FM3A
CHEMBL614297
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 20.0 nM 7.7 In vitro antimalarial activity against the Plasmodium falciparum FCR3 12036365
FM3A EC50 = 10000.0 nM 5.0 In vitro cytotoxicity against mouse mammary FM3A cells 12036365

Literature References

PubMed DOI Target Context # Activities
12036365 10.1021/jm010448q FM3A 2
12036365 10.1021/jm010448q Plasmodium berghei 2
12036365 10.1021/jm010448q Unchecked 1

Data from ChEMBL 36 via Core Engine