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Compound Detail

CHEMBL494225

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O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)ccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL494225
Phase Preclinical
Structure Type MOL
InChI Key IWOHGNFDYTXSAA-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.61
ALogP
3
HBA
1
HBD
73.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17F2N3O3
MW 397.38
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.14

Activity Summary

EC50 3 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.46 9.46 0.3 1
Unchecked
CHEMBL612545
 EC50 9.46 9.46 0.3 2

Pharmacokinetic Data

Parameter Value Units Species
CL 46.9 mL.min-1.kg-1 Rattus norvegicus
Cmax 138.41 nM Rattus norvegicus
F 11.0 % Rattus norvegicus
MRT 0.3167 hr Rattus norvegicus
T1/2 0.2833 hr Rattus norvegicus
T1/2 9.183 hr Rattus norvegicus
Tmax 0.3333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.35 nM 9.46 Antiviral activity against pseudotype HIV1 JRFL infected in human HeLa67 cells e... 19251416
Unchecked EC50 = 0.35 nM 9.46 Inhibition of HIV1 gp120 binding to CD4 in human HeLa cells by cell fusion assay 20149491
Unchecked EC50 = 0.3467 nM 9.46 Inhibition of HIV1 gp120 binding to CD4 in human HeLa cells by cell fusion assay 20149491

Literature References

PubMed DOI Target Context # Activities
19251416 10.1016/j.bmcl.2009.02.040 Rattus norvegicus 8
20149491 10.1016/j.ejmech.2010.01.011 Unchecked 2
19251416 10.1016/j.bmcl.2009.02.040 Human immunodeficiency virus 1 1
19251416 10.1016/j.bmcl.2009.02.040 ADMET 1
19251416 10.1016/j.bmcl.2009.02.040 Caco-2 1

Data from ChEMBL 36 via Core Engine