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Compound Detail

CHEMBL4168899

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Cc1nc2ccccc2n1CC1CCN(CC(=O)NCCc2ccccc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168899
Phase Preclinical
Structure Type MOL
InChI Key KLWMXFGEHVFWKQ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.42
ALogP
4
HBA
1
HBD
50.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N4O
MW 390.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.70

Activity Summary

EC50 2 meas. best 5.75
IC50 1 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.75 5.725 1797.0 2
Unchecked
CHEMBL612545
 IC50 5.28 5.28 5290.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1797.0 nM 5.75 Modulation of basal activity of HCMV US28 delta300 mutant expressed in tetracycl... 29886326
Unchecked EC50 = 1995.26 nM 5.7 Modulation of basal activity of HCMV US28 delta300 mutant expressed in tetracycl... 29886326
Unchecked IC50 = 5290.0 nM 5.28 Displacement of [125I]-CCL2 from HCMV US28 expressed in HEK293 cells after 3 hrs... 29886326

Literature References

PubMed DOI Target Context # Activities
29886326 10.1016/j.ejmech.2018.05.053 Unchecked 4

Data from ChEMBL 36 via Core Engine