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Compound Detail

CHEMBL310551

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CCC(c1cccc(NC(=O)CCNC2C=Cc3ccccc32)c1)c1c(O)oc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL310551
Phase Preclinical
Structure Type MOL
InChI Key MKNQDBOOQGZBRF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.73
ALogP
5
HBA
3
HBD
91.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H28N2O4
MW 480.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.25

Activity Summary

Ki 1 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 6.96 6.96 110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 110.0 nM 6.96 Binding affinity towards HIV protease 8691434

Literature References

PubMed DOI Target Context # Activities
8691434 10.1021/jm950888f Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine