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Compound Detail

CHEMBL178689

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COCCCc1c(C)nc(O)c(N(C)C)c1C(=O)c1cccc(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL178689
Phase Preclinical
Structure Type MOL
InChI Key PMPIHATXLWABGN-UHFFFAOYSA-N
1
Targets
16
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

342.4
MW (Da)
3.28
ALogP
5
HBA
1
HBD
62.7
PSA (Ų)
0.62
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 C20H26N2O3
MW 342.44
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.72

Activity Summary

IC50 16 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 8.1 7.2875 8.0 16

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 8.0 nM 8.1 In vitro inhibitory concentration against HIV V179E 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 = 20.0 nM 7.7 In vitro inhibitory concentration against HIV L100I mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 20.0 nM 7.7 In vitro inhibitory concentration against HIV E138K mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration against HIV G190S mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration against HIV K101E mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 In vitro inhibitory concentration against HIV F227L and V106A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 40.0 nM 7.4 In vitro inhibitory concentration against HIV V106A mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 63.0 nM 7.2 In vitro inhibitory concentration against HIV L100I and K103N mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 126.0 nM 6.9 In vitro inhibitory concentration against HIV K103N 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 = 160.0 nM 6.8 In vitro inhibitory concentration against HIV-1 Y181C mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 158.0 nM 6.8 In vitro inhibitory concentration against HIV Y188L mutant strain 15771439
Human immunodeficiency virus 1 IC50 = 200.0 nM 6.7 In vitro inhibitory concentration value against HIV K103N and Y181C mutant strai... 15771439
Human immunodeficiency virus 1 IC50 = 631.0 nM 6.2 In vitro inhibitory concentration against HIV F227C mutant strain 15771439

Literature References

PubMed DOI Target Context # Activities
15771439 10.1021/jm0408621 Human immunodeficiency virus 1 17

Data from ChEMBL 36 via Core Engine