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Compound Detail

CHEMBL3683775

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2C(=O)N(C)Cc2nc(C)oc2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3683775
Phase Preclinical
Structure Type MOL
InChI Key IMVJGSFWSKAFMF-UZNNEEJFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

676.8
MW (Da)
4.62
ALogP
8
HBA
2
HBD
142.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H44N4O7S
MW 676.84
Aromatic Rings 4
Heavy Atoms 48
NP-Likeness -0.95

Activity Summary

Ki 2 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 6.22 6.22 600.0 1
Unchecked
CHEMBL612545
 Ki 6.2 6.2 629.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 600.0 nM 6.22 Inhibition Assay: Without being bound by theory, it is suggested that the compou... -
Unchecked Ki = 629.0 nM 6.2 Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometr... 28434781

Literature References

PubMed DOI Target Context # Activities
28434781 10.1016/j.bmc.2017.04.005 Human immunodeficiency virus 1 1
28434781 10.1016/j.bmc.2017.04.005 Unchecked 1

Data from ChEMBL 36 via Core Engine