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Compound Detail

CHEMBL4283046

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Cl.Cl.N=C(N)c1ccc(SCCOCCSc2ccc(C(=N)N)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4283046
Phase Preclinical
Structure Type MOL
InChI Key SQOCCLOUBCZRKT-UHFFFAOYSA-N
Parent Compound CHEMBL3304461
Active Moiety CHEMBL3304461
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
3.16
ALogP
5
HBA
4
HBD
109.0
PSA (Ų)
0.22
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 C18H24Cl2N4OS2
MW 447.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.60

Activity Summary

IC50 2 meas. best 4.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.58 4.58 26400.0 1
A549
CHEMBL392
 IC50 4.29 4.29 50900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 26400.0 nM 4.58 Cytotoxicity against rat L2 cells assessed as decrease in cell viability after 2... 30108719
A549 IC50 = 50900.0 nM 4.29 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