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Compound Detail

CHEMBL368039

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CCc1c(C)[nH]c(=O)c(N(C)CCOC)c1Cc1cc(C)cc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL368039
Phase Preclinical
Structure Type MOL
InChI Key DNNXGKQZFKHVRU-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

342.5
MW (Da)
3.54
ALogP
3
HBA
1
HBD
45.3
PSA (Ų)
0.84
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N2O2
MW 342.48
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.81

Activity Summary

IC50 17 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.7 8.7 2.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.7 7.2833 2.0 15

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.0 nM 8.7 Inhibition of HIV1 reverse transcriptase in human LAI cells 18410080
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 2.0 nM 8.7 Inhibition of HIV1 reverse transcriptase 18410085
Human immunodeficiency virus 1 IC50 = 2.0 nM 8.7 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 In vitro inhibitory concentration against HIV V179E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 3.0 nM 8.52 In vitro inhibitory concentration against HIV L100I mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 16.0 nM 7.8 In vitro inhibitory concentration against HIV G190A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 42.0 nM 7.38 In vitro inhibitory concentration against HIV G190S mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 69.0 nM 7.16 In vitro inhibitory concentration against HIV K101E and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 100.0 nM 7.0 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 121.0 nM 6.92 In vitro inhibitory concentration against HIV L100I and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 316.0 nM 6.5 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 339.0 nM 6.47 In vitro inhibitory concentration against HIV F227C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 2512.0 nM 5.6 In vitro inhibitory concentration against HIV F227L and V106A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 3344.0 nM 5.48 In vitro inhibitory concentration value against HIV K103N and Y181C mutant strai... 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
18410080 10.1021/jm701218j Human immunodeficiency virus type 1 reverse transcriptase 1
18410085 10.1021/jm7012198 Human immunodeficiency virus type 1 reverse transcriptase 1

Data from ChEMBL 36 via Core Engine