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Compound Detail

CHEMBL127498

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Nc1cc2c(=O)c(C(=O)O)cn(C3CC3)c2cc1N1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127498
Phase Preclinical
Structure Type MOL
InChI Key USFBRPFCJRPYBI-UHFFFAOYSA-N
4
Targets
17
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
2.34
ALogP
7
HBA
2
HBD
104.7
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O3
MW 405.46
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.10

Activity Summary

EC50 17 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.16 5.29 700.0 2
Human betaherpesvirus 5
CHEMBL371
 EC50 6.05 5.5336 900.0 11
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.48 5.2467 3300.0 3
Human gammaherpesvirus 8
CHEMBL612780
 EC50 4.85 4.85 14200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 In vitro antiviral activity against HIV-1 IIIB in C8166 (human CD4) cells. 11020296
Human betaherpesvirus 5 EC50 = 900.0 nM 6.05 Antiviral activity against human cytomegalovirus AD169 infected in human HFF ass... 20194695
Human betaherpesvirus 5 EC50 = 900.0 nM 6.05 Antiviral activity against Human cytomegalovirus AD169 infected in human foreski... 19015358
Human betaherpesvirus 5 EC50 = 900.0 nM 6.05 Antiviral activity against Human cytomegalovirus AD169 infected in human foreski... 19015358
Human betaherpesvirus 5 EC50 = 900.0 nM 6.05 Antiviral activity against GCV-resistant Human cytomegalovirus 759rD100 harborin... 19015358
Human betaherpesvirus 5 EC50 = 1000.0 nM 6.0 Antiviral activity against GDG-, GCV-,CDV-resistant Human cytomegalovirus P53 ha... 19015358
Human betaherpesvirus 5 EC50 = 1100.0 nM 5.96 Antiviral activity against PFA-, acyclovir-resistant Human cytomegalovirus D100 ... 19015358
Human betaherpesvirus 5 EC50 = 1500.0 nM 5.82 Antiviral activity against GDG-, GCV-resistant Human cytomegalovirus K17 harbori... 19015358
NON-PROTEIN TARGET EC50 = 3300.0 nM 5.48 Antiviral activity against Human herpesvirus 6B Z29 infected in human MOLT4 cell... 19015358
NON-PROTEIN TARGET EC50 = 5100.0 nM 5.29 Antiviral activity against Human herpesvirus 6A GS infected in human HSB-2 cells... 19015358
Human betaherpesvirus 5 EC50 = 8500.0 nM 5.07 Antiviral activity against 0.01 MOI human cytomegalovirus AD169 infected in huma... 20194695
Human betaherpesvirus 5 EC50 = 8600.0 nM 5.07 Antiviral activity against human cytomegalovirus AD169 infected in human HFF ass... 20194695
NON-PROTEIN TARGET EC50 = 10800.0 nM 4.97 Antiviral activity against Murine cytomegalovirus Smith infected in mouse NIH-3T... 19015358
Human gammaherpesvirus 8 EC50 = 14200.0 nM 4.85 Antiviral activity against Human herpesvirus 8 infected in human BC-3 cells asse... 19015358
Human betaherpesvirus 5 EC50 = 34700.0 nM 4.46 Antiviral activity against 0.1 MOI human cytomegalovirus AD169 infected in human... 20194695
Human immunodeficiency virus 1 EC50 = 38000.0 nM 4.42 Antiviral activity determined against herpes simplex virus type 1 (HSV-1) in ver... 11020296
Human betaherpesvirus 5 EC50 = 51900.0 nM 4.29 Antiviral activity against 1 MOI human cytomegalovirus AD169 infected in human H... 20194695

Literature References

PubMed DOI Target Context # Activities
20194695 10.1128/aac.01730-09 Human betaherpesvirus 5 21
19015358 10.1128/aac.00988-08 Human betaherpesvirus 5 10
19015358 10.1128/aac.00988-08 Unchecked 6
19015358 10.1128/aac.00988-08 NON-PROTEIN TARGET 5
11020296 10.1021/jm9903390 Human immunodeficiency virus 1 4
20194695 10.1128/aac.01730-09 Unchecked 3
19015358 10.1128/aac.00988-08 ADMET 3
11020296 10.1021/jm9903390 C8166 2
19015358 10.1128/aac.00988-08 Human gammaherpesvirus 8 2
20194695 10.1128/aac.01730-09 HFF 1
19015358 10.1128/aac.00988-08 HFF 1
19015358 10.1128/aac.00988-08 MOLT-4 1

Data from ChEMBL 36 via Core Engine