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Compound Detail

CHEMBL2058834

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Cc1ccc(Nc2c(-c3ccc(F)cc3)nc3n2CCN(C(=O)CN)C3(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2058834
Phase Preclinical
Structure Type MOL
InChI Key ZSDOPJQRXBSGSX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

407.5
MW (Da)
3.78
ALogP
5
HBA
2
HBD
76.2
PSA (Ų)
0.69
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 C23H26FN5O
MW 407.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.13

Activity Summary

EC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 EC50 8.22 8.16 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum EC50 = 6.0 nM 8.22 Antimalarial activity against Plasmodium falciparum W2 after 72 hrs by SYBR gree... 22524250
Plasmodium falciparum EC50 = 8.0 nM 8.1 Antimalarial activity against Plasmodium falciparum 3D7 after 72 hrs by SYBR gre... 22524250

Literature References

PubMed DOI Target Context # Activities
22524250 10.1021/jm300041e Plasmodium falciparum 2

Data from ChEMBL 36 via Core Engine