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Compound Detail

CHEMBL326831

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CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL326831
Phase Preclinical
Structure Type MOL
InChI Key KONCPTJGCDAFCV-QGQUFCMSSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

894.9
MW (Da)
7.58
ALogP
12
HBA
4
HBD
237.2
PSA (Ų)
0.07
QED
3
Ro5 Violations
18
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C50H46N4O12
MW 894.93
Aromatic Rings 3
Heavy Atoms 66
NP-Likeness 0.34

Activity Summary

IC50 12 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 7.3 5.8875 50.0 4
Human rhinovirus A protease
CHEMBL2857
 IC50 7.3 6.97 50.0 2
Human immunodeficiency virus 2
CHEMBL380
 IC50 6.64 6.64 230.0 1
Human immunodeficiency virus type 2 pol protein
CHEMBL5074
 IC50 6.16 5.56 700.0 2
Renin
CHEMBL2322
 IC50 5.52 5.52 3000.0 1
Pepsin A
CHEMBL3295
 IC50 5.4 5.4 4000.0 1
Cathepsin D
CHEMBL2581
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease IC50 = 50.0 nM 7.3 Inhibitory concentration against HIV-1 protease in the absence of DMSO 1527792
Human rhinovirus A protease IC50 = 50.0 nM 7.3 Inhibitory concentration against HIV-1 protease 1527792
Human immunodeficiency virus type 1 protease IC50 = 185.0 nM 6.73 Inhibition of HIV-1 protease in 5%DMSO 1527792
Human immunodeficiency virus 2 IC50 = 230.0 nM 6.64 Inhibitory concentration against HIV-2 protease in the absence of DMSO 1527792
Human rhinovirus A protease IC50 = 230.0 nM 6.64 Inhibitory concentration against HIV-2 protease 1527792
Human immunodeficiency virus type 2 pol protein IC50 = 700.0 nM 6.16 Inhibition of HIV-2 protease in 5%DMSO 1527792
Renin IC50 = 3000.0 nM 5.52 Inhibitory concentration against renin 1527792
Pepsin A IC50 = 4000.0 nM 5.4 Inhibitory concentration against pepsin 1527792
Cathepsin D IC50 = 10000.0 nM 5.0 Inhibitory concentration against cathepsin D 1527792
Human immunodeficiency virus type 2 pol protein IC50 = 11000.0 nM 4.96 Inhibition of HIV-2 protease in 5%DMSO 1527792
Human immunodeficiency virus type 1 protease IC50 = 12000.0 nM 4.92 Inhibition of HIV-1 protease in 5%DMSO 1527792
Human immunodeficiency virus type 1 protease IC50 = 25000.0 nM 4.6 Inhibition of HIV-1 protease in 10% fetal calf serum(FCS) 1527792

Literature References

PubMed DOI Target Context # Activities
1527792 10.1021/jm00096a020 Human immunodeficiency virus type 1 protease 5
1527792 10.1021/jm00096a020 NON-PROTEIN TARGET 3
1527792 10.1021/jm00096a020 Human immunodeficiency virus type 2 pol protein 2
1527792 10.1021/jm00096a020 Human rhinovirus A protease 2
1527792 10.1021/jm00096a020 Human immunodeficiency virus 2 1
1527792 10.1021/jm00096a020 Renin 1
1527792 10.1021/jm00096a020 Cathepsin D 1
1527792 10.1021/jm00096a020 Pepsin A 1
1527792 10.1021/jm00096a020 C6 1

Data from ChEMBL 36 via Core Engine