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Compound Detail

CHEMBL177563

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

Basic Information

ChEMBL ID CHEMBL177563
Phase Preclinical
Structure Type MOL
InChI Key BVGFFMVYNQSJKW-UHFFFAOYSA-N
2
Targets
17
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

312.5
MW (Da)
3.91
ALogP
2
HBA
1
HBD
36.1
PSA (Ų)
0.91
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 C20H28N2O
MW 312.46
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

IC50 17 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 8.1 8.1 8.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.1 6.756 8.0 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 = 8.0 nM 8.1 Inhibition of HIV1 reverse transcriptase in human LAI cells 18410080
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 8.0 nM 8.1 Inhibition of HIV1 reverse transcriptase 18410085
Human immunodeficiency virus 1 IC50 = 8.0 nM 8.1 In vitro inhibitory concentration against HIV LAI cell line 15771439
Human immunodeficiency virus 1 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration against HIV V179E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 In vitro inhibitory concentration against HIV G190A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 In vitro inhibitory concentration against HIV L100I mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 79.0 nM 7.1 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 79.0 nM 7.1 In vitro inhibitory concentration against HIV K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 139.0 nM 6.86 In vitro inhibitory concentration against HIV K101E and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 316.0 nM 6.5 In vitro inhibitory concentration against HIV G190S 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 = 316.0 nM 6.5 In vitro inhibitory concentration against HIV V106A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 598.0 nM 6.22 In vitro inhibitory concentration against HIV L100I and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 1119.0 nM 5.95 In vitro inhibitory concentration against HIV F227C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 1259.0 nM 5.9 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 3122.0 nM 5.51 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