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Compound Detail

CHEMBL1773158

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Cc1cc(NCCN(C)C)c2ccc3c(ccc4c(NCCN(C)C)cc(C)nc43)c2n1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1773158
Phase Preclinical
Structure Type MOL
InChI Key INGGUVKRADHIOJ-UHFFFAOYSA-N
Parent Compound CHEMBL1789559
Active Moiety CHEMBL1789559
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.50
ALogP
6
HBA
2
HBD
56.3
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H35ClN6
MW 467.06
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.75

Activity Summary

IC50 3 meas. best 8.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Plasmodium falciparum
CHEMBL364
 IC50 8.04 7.89 9.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Plasmodium falciparum IC50 = 9.19 nM 8.04 Antimalarial activity against Plasmodium falciparum W2 21265542
Plasmodium falciparum IC50 = 15.27 nM 7.82 Antimalarial activity against Plasmodium falciparum C235 21265542
Plasmodium falciparum IC50 = 15.61 nM 7.81 Antimalarial activity against Plasmodium falciparum D6 21265542

Literature References

PubMed DOI Target Context # Activities
21265542 10.1021/jm100938u Plasmodium falciparum 8
21265542 10.1021/jm100938u Botulinum neurotoxin type A 1

Data from ChEMBL 36 via Core Engine