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Compound Detail

CHEMBL558983

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Cl.Cl.N#CC1(c2ccccc2)CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558983
Phase Preclinical
Structure Type MOL
InChI Key IKNIMMFGTQJDGF-UHFFFAOYSA-N
Parent Compound CHEMBL1197000
Active Moiety CHEMBL1197000
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
4.61
ALogP
8
HBA
2
HBD
102.9
PSA (Ų)
0.36
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 C27H31Cl2N7O
MW 540.50
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.16

Activity Summary

IC50 2 meas. best 6.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase
CHEMBL3415
 IC50 6.66 6.66 220.0 1
Thymidine kinase
CHEMBL1820
 IC50 6.39 6.39 410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase IC50 = 220.0 nM 6.66 Inhibitory concentration against herpes simplex virus type 2 thymidine kinase 15916444
Thymidine kinase IC50 = 410.0 nM 6.39 Inhibitory concentration against herpes simplex virus type 1 thymidine kinase 15916444

Literature References

PubMed DOI Target Context # Activities
15916444 10.1021/jm049059x Thymidine kinase 2

Data from ChEMBL 36 via Core Engine