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Compound Detail

CHEMBL2315342

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O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nn[nH]n3)ccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2315342
Phase Preclinical
Structure Type MOL
InChI Key OCZHCKMBUCJQDE-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
9
PK Parameters
12
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
1.65
ALogP
6
HBA
2
HBD
127.9
PSA (Ų)
0.36
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 C22H18FN7O3
MW 447.43
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.36

Activity Summary

EC50 8 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 10.1 8.67 0.1 7
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.2 8.2 6.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 3.1 mL.min-1.kg-1 Rattus norvegicus
CL 3.1 mL.min-1.kg-1 Rattus norvegicus
Cmax 212.32 nM Rattus norvegicus
F 2.3 % Rattus norvegicus
F 2.3 % Rattus norvegicus
T1/2 3.333 hr Homo sapiens
T1/2 1.117 hr Rattus norvegicus
T1/2 1.117 hr Rattus norvegicus
T1/2 3.333 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.08 nM 10.1 Antiviral activity against HIV1 JRFL pseudotyped virus infected in HeLa CD4+ CCR... 23200249
Human immunodeficiency virus 1 EC50 = 0.37 nM 9.43 Antiviral activity against M-tropic HIV1 Bal virus by cell culture based assay 23200249
Human immunodeficiency virus 1 EC50 = 0.37 nM 9.43 Antiviral activity against M-tropic HIV1 Bal 23200244
NON-PROTEIN TARGET EC50 = 6.38 nM 8.2 Antiviral activity against T-tropic HIV1 BRU virus by cell culture based assay 23200249
Human immunodeficiency virus 1 EC50 = 6.38 nM 8.2 Antiviral activity against T-tropic HIV1 BRU 23200244
Human immunodeficiency virus 1 EC50 = 9.41 nM 8.03 Antiviral activity against T-tropic HIV1 NL4-3 virus by cell culture based assay 23200249
Human immunodeficiency virus 1 EC50 = 9.41 nM 8.03 Antiviral activity against HIV1 NL4-3 23200244
Human immunodeficiency virus 1 EC50 = 34.0 nM 7.47 Antiviral activity against HIV1 JRFL pseudotyped virions infected in HeLa CD4 CC... 23200244

Literature References

PubMed DOI Target Context # Activities
23200249 10.1016/j.bmcl.2012.10.117 Rattus norvegicus 4
23200244 10.1016/j.bmcl.2012.10.125 Human immunodeficiency virus 1 4
23200249 10.1016/j.bmcl.2012.10.117 Human immunodeficiency virus 1 3
23200244 10.1016/j.bmcl.2012.10.125 Rattus norvegicus 3
23200244 10.1016/j.bmcl.2012.10.125 Plasma 2
23200249 10.1016/j.bmcl.2012.10.117 Caco-2 1
23200249 10.1016/j.bmcl.2012.10.117 Liver microsomes 1
23200249 10.1016/j.bmcl.2012.10.117 NON-PROTEIN TARGET 1
23200249 10.1016/j.bmcl.2012.10.117 HeLa 1
23200244 10.1016/j.bmcl.2012.10.125 HeLa 1
23200244 10.1016/j.bmcl.2012.10.125 Liver microsomes 1
23200244 10.1016/j.bmcl.2012.10.125 Caco-2 1

Data from ChEMBL 36 via Core Engine