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Compound Detail

CHEMBL424772

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CCc1c(CO)nc(O)c(N(C)C)c1C(=O)c1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424772
Phase Preclinical
Structure Type MOL
InChI Key USAJKGCTDSCECL-UHFFFAOYSA-N
1
Targets
15
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
2.76
ALogP
5
HBA
2
HBD
73.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H24N2O3
MW 328.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.31

Activity Summary

IC50 15 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.8793 1.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 In vitro inhibitory concentration against HIV L100I mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 In vitro inhibitory concentration against HIV V179E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 In vitro inhibitory concentration against HIV G190S mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 In vitro inhibitory concentration against HIV G190A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 4.0 nM 8.4 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 5.0 nM 8.3 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 7.0 nM 8.15 In vitro inhibitory concentration against HIV K101E and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 In vitro inhibitory concentration against HIV L100I and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 72.0 nM 7.14 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 149.0 nM 6.83 In vitro inhibitory concentration value against HIV K103N and Y181C mutant strai... 15771439
Human immunodeficiency virus 1 IC50 = 234.0 nM 6.63 In vitro inhibitory concentration against HIV F227C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 631.0 nM 6.2 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 794.0 nM 6.1 In vitro inhibitory concentration against HIV F227L and V106A mutant strain 15771439

Literature References

PubMed DOI Target Context # Activities
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 16
15771439 10.1021/jm0408621 Human immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine