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Compound Detail

CHEMBL408963

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Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL408963
Phase Preclinical
Structure Type MOL
InChI Key DKORMNNYNRPTBJ-UHFFFAOYSA-N
1
Targets
10
Activities
1
Assay Types
12
PK Parameters
16
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
4.47
ALogP
9
HBA
4
HBD
107.7
PSA (Ų)
0.18
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H42N6O3
MW 558.73
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.10

Activity Summary

EC50 10 meas. best 10.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Respiratory syncytial virus
CHEMBL612679
 EC50 10.5 9.565 0.0 10

Pharmacokinetic Data

Parameter Value Units Species
AUC 354.0 ng.hr.mL-1 Rattus norvegicus
AUC 246.0 ng.hr.mL-1 Rattus norvegicus
AUC 170.0 ng.hr.mL-1 Rattus norvegicus
AUC 131000.0 ng.hr.mL-1 Rattus norvegicus
AUC 1100.0 ng.hr.mL-1 Rattus norvegicus
CL 90.0 mL.min-1.kg-1 Rattus norvegicus
CL 143.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 84.66 nM Rattus norvegicus
F 14.0 % Rattus norvegicus
T1/2 25.1 hr Rattus norvegicus
T1/2 10.3 hr Rattus norvegicus
Vd 79.3 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Respiratory syncytial virus EC50 = 0.03162 nM 10.5 Antiviral activity against RSV CI41 replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 0.03162 nM 10.5 Antiviral activity against RSV CI42 replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 0.05012 nM 10.3 Antiviral activity against RSV Cl11 replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 0.07 nM 10.15 Antiviral activity against respiratory syncytial virus long strain infected in H... 20823290
Respiratory syncytial virus EC50 = 0.07943 nM 10.1 Antiviral activity against RSV CI57 replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 0.07943 nM 10.1 Antiviral activity against RSV R6LO replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 0.1259 nM 9.9 Inhibition of RSV by MTT assay 18254606
Respiratory syncytial virus EC50 = 0.1259 nM 9.9 Antiviral activity against RSV LO replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 12.59 nM 7.9 Antiviral activity against RSV R1LO replication in HeLa cells 18254606
Respiratory syncytial virus EC50 = 501.19 nM 6.3 Antiviral activity against RSV R2LO replication in HeLa cells 18254606

Literature References

PubMed DOI Target Context # Activities
18254606 10.1021/jm701284j Respiratory syncytial virus 41
20823290 10.1128/aac.00643-10 Respiratory syncytial virus 12
18254606 10.1021/jm701284j Rattus norvegicus 8
18254606 10.1021/jm701284j Unchecked 8
20823290 10.1128/aac.00643-10 ADMET 8
20823290 10.1128/aac.00643-10 Plasma 6
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
20823290 10.1128/aac.00643-10 Lung 3
25595685 10.1016/j.bmcl.2014.11.024 Respiratory syncytial virus 3
18254606 10.1021/jm701284j NON-PROTEIN TARGET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 Vero C1008 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL3301361 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine