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Compound Detail

CHEMBL606878

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CC1(C)[C@@H](N2CNc3ccccc3C2=O)[C@@H](O)C[C@@H]2[C@@H](O)CCCN21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL606878
Phase Preclinical
Structure Type MOL
InChI Key CBSBBPQRWPDRTP-QZWWFDLISA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
1.25
ALogP
5
HBA
3
HBD
76.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27N3O3
MW 345.44
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 0.68

Activity Summary

EC50 2 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.38 6.38 420.0 1
FM3A
CHEMBL614297
 EC50 4.8 4.8 16000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 420.0 nM 6.38 In vitro antimalarial activity against the Plasmodium falciparum FCR3 12036365
FM3A EC50 = 16000.0 nM 4.8 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 Unchecked 1

Data from ChEMBL 36 via Core Engine