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Compound Detail

CHEMBL177666

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CCc1c(C)[nH]c(=O)c(N(C)CC)c1Cc1cccc(/C=C/C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL177666
Phase Preclinical
Structure Type MOL
InChI Key UOZDWSRONYZLQO-DHZHZOJOSA-N
2
Targets
18
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

335.4
MW (Da)
3.83
ALogP
3
HBA
1
HBD
59.9
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N3O
MW 335.45
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.51

Activity Summary

IC50 18 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 9.0 9.0 1.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.0 7.4538 1.0 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Inhibition of HIV1 reverse transcriptase in human LAI cells 18410080
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1.0 nM 9.0 Inhibition of HIV1 reverse transcriptase 18410085
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 = 2.0 nM 8.7 In vitro inhibitory concentration against HIV V179E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 6.0 nM 8.22 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 In vitro inhibitory concentration against HIV V106A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 10.0 nM 8.0 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 G190A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 125.0 nM 6.9 In vitro inhibitory concentration against HIV G190S mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 158.0 nM 6.8 In vitro inhibitory concentration against HIV K101E and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 In vitro inhibitory concentration against HIV L100I and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 199.0 nM 6.7 In vitro inhibitory concentration value against HIV K103N and Y181C mutant strai... 15771439
Human immunodeficiency virus 1 IC50 = 251.0 nM 6.6 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 F227C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 3162.0 nM 5.5 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 17
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