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Compound Detail

CHEMBL125002

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Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4ccccn4)CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL125002
Phase Preclinical
Structure Type MOL
InChI Key JZAYPNOYPQPYNB-UHFFFAOYSA-N
5
Targets
11
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
1.54
ALogP
7
HBA
2
HBD
104.7
PSA (Ų)
0.67
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 C20H21N5O3
MW 379.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.23

Activity Summary

EC50 9 meas. best 7.12
IC50 1 meas.
Ki 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.12 6.365 76.0 4
Nucleic Acid
CHEMBL345
 EC50 6.68 6.59 210.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.6 6.6 250.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 6.16 6.16 700.0 2
Unchecked
CHEMBL612545
 Ki 5.66 5.66 2180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 76.0 nM 7.12 Antiviral activity against HIV1 latently infected in PMA-stimulated human OM10.1... 25127466
Human immunodeficiency virus 1 EC50 = 100.0 nM 7.0 In vitro antiviral activity against HIV-1 IIIB in C8166 (human CD4) cells. 11020296
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against HIV1 3B acutely infected in human MT4 cells assessed ... 25127466
Nucleic Acid EC50 = 210.0 nM 6.68 Effective concentration required for binding to wild-type TAR using electrophore... 16054362
Human immunodeficiency virus 2 EC50 = 250.0 nM 6.6 Antiviral activity against HIV2 ROD acutely infected in human MT4 cells assessed... 25127466
Nucleic Acid EC50 = 320.0 nM 6.5 Effective concentration required for binding to mutant loopless TAR using electr... 16054362
Human betaherpesvirus 5 EC50 = 700.0 nM 6.16 Antiviral activity against human cytomegalovirus AD169 infected in human HFF ass... 20194695
Human betaherpesvirus 5 EC50 = 700.0 nM 6.16 Antiviral activity against Human cytomegalovirus AD169 infected in human foreski... 19015358
Unchecked Ki = 2180.0 nM 5.66 Inhibition of HIV Tat/TAR complex formation by fluorescence quenching assay 19109014
Human immunodeficiency virus 1 EC50 = 30000.0 nM 4.52 Antiviral activity determined against herpes simplex virus type 1 (HSV-1) in ver... 11020296

Literature References

PubMed DOI Target Context # Activities
15481992 10.1021/jm049721p MT4 7
15481992 10.1021/jm049721p CCRF-CEM 5
18710207 10.1021/jm701585h Unchecked 5
16054362 10.1016/j.bmcl.2005.06.074 Nucleic Acid 4
11020296 10.1021/jm9903390 Human immunodeficiency virus 1 4
15481992 10.1021/jm049721p ADMET 3
19109014 10.1016/j.bmcl.2008.12.034 Human immunodeficiency virus 1 3
18710207 10.1021/jm701585h Human immunodeficiency virus 1 3
25127466 10.1016/j.bmc.2014.07.018 Human immunodeficiency virus 1 2
18710207 10.1021/jm701585h Human immunodeficiency virus 2 2
19091580 10.1016/j.bmc.2008.11.056 Human immunodeficiency virus 2
19091580 10.1016/j.bmc.2008.11.056 Unchecked 2
18710207 10.1021/jm701585h MT4 1
25127466 10.1016/j.bmc.2014.07.018 ADMET 1
19109014 10.1016/j.bmcl.2008.12.034 Unchecked 1
19091580 10.1016/j.bmc.2008.11.056 MT4 1
18710207 10.1021/jm701585h PBMC 1
18710207 10.1021/jm701585h CCRF-CEM 1
16054362 10.1016/j.bmcl.2005.06.074 Protein Tat 1
11020296 10.1021/jm9903390 C8166 1

Data from ChEMBL 36 via Core Engine