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Compound Detail

CHEMBL4284514

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Cc1cc(C(=N)N)cc(C)c1OCCCCCOc1c(C)cc(C(=N)N)cc1C.Cl.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4284514
Phase Preclinical
Structure Type MOL
InChI Key VMHHXXJBJQNTFA-UHFFFAOYSA-N
Parent Compound CHEMBL4300342
Active Moiety CHEMBL4300342
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

396.5
MW (Da)
4.12
ALogP
4
HBA
4
HBD
118.2
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H34Cl2N4O2
MW 469.46
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.06

Activity Summary

IC50 2 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.72 4.72 19000.0 1
A549
CHEMBL392
 IC50 4.49 4.49 32200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19000.0 nM 4.72 Cytotoxicity against rat L2 cells assessed as decrease in cell viability after 2... 30108719
A549 IC50 = 32200.0 nM 4.49 Cytotoxicity against human A549 cells assessed as decrease in cell viability aft... 30108719

Literature References

PubMed DOI Target Context # Activities
30108719 10.1039/C7MD00445A Pneumocystis carinii 2
30108719 10.1039/C7MD00445A A549 1
30108719 10.1039/C7MD00445A Unchecked 1
30108719 10.1039/C7MD00445A Luciferin 4-monooxygenase 1

Data from ChEMBL 36 via Core Engine