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Compound Detail

CHEMBL3804997

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O=C(Cc1ccc(OC(F)(F)F)cc1)NCCCCN1CCCC2=C[C@H]3C[C@H](CN4CCCC[C@H]34)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3804997
Phase Preclinical
Structure Type MOL
InChI Key PXPWFLNVUKPHQM-CXQACEEJSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
4.92
ALogP
4
HBA
1
HBD
44.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H38F3N3O2
MW 505.63
Aromatic Rings 1
Heavy Atoms 36
NP-Likeness -0.18

Activity Summary

EC50 10 meas. best 6.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.12 5.7422 750.0 9
Influenza A virus
CHEMBL613740
 EC50 4.72 4.72 18900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 750.0 nM 6.12 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as re... 26985308
Human immunodeficiency virus 1 EC50 = 900.0 nM 6.05 Antiviral activity against pseudotype HIV1 CH119 harboring HIV1 subtype CRF07_BC... 26985308
Human immunodeficiency virus 1 EC50 = 1400.0 nM 5.85 Antiviral activity against pseudotype HIV1 CE0217 harboring HIV1 subtype C Env a... 26985308
Human immunodeficiency virus 1 EC50 = 1600.0 nM 5.8 Antiviral activity against pseudotype HIV1 TRO11 harboring HIV1 subtype B Env as... 26985308
Human immunodeficiency virus 1 EC50 = 2100.0 nM 5.68 Antiviral activity against pseudotype HIV1 25710 harboring HIV1 subtype C Env as... 26985308
Human immunodeficiency virus 1 EC50 = 2200.0 nM 5.66 Antiviral activity against pseudotype HIV1 CE1176 harboring HIV1 subtype C Env a... 26985308
Human immunodeficiency virus 1 EC50 = 2500.0 nM 5.6 Antiviral activity against pseudotype HIV1 X1632 harboring HIV1 subtype G Env as... 26985308
Human immunodeficiency virus 1 EC50 = 2800.0 nM 5.55 Antiviral activity against pseudotype HIV1 BJOX2000 harboring HIV1 subtype CRF07... 26985308
Human immunodeficiency virus 1 EC50 = 4300.0 nM 5.37 Antiviral activity against pseudotype HIV1 CNE55 harboring HIV1 subtype CRF01_AE... 26985308
Influenza A virus EC50 = 18900.0 nM 4.72 Antiviral activity against Influenza A virus (A/Puerto Rico/8/1934(H1N1)) infect... 29152054

Literature References

PubMed DOI Target Context # Activities
26985308 10.1021/acsmedchemlett.5b00339 Human immunodeficiency virus 1 9
26985308 10.1021/acsmedchemlett.5b00339 Unchecked 2
26985308 10.1021/acsmedchemlett.5b00339 ADMET 1
26985308 10.1021/acsmedchemlett.5b00339 MT4 1
29152054 10.1021/acsmedchemlett.7b00376 MDCK 1
29152054 10.1021/acsmedchemlett.7b00376 Influenza A virus 1

Data from ChEMBL 36 via Core Engine