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Compound Detail

CHEMBL18389

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CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18389
Phase Preclinical
Structure Type MOL
InChI Key RWJPHGJNZTXMGR-FBQZJRKBSA-N
4
Targets
9
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

515.7
MW (Da)
3.27
ALogP
6
HBA
3
HBD
100.1
PSA (Ų)
0.49
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 C29H45N3O5
MW 515.70
Aromatic Rings 1
Heavy Atoms 37
NP-Likeness 0.35

Activity Summary

IC50 8 meas. best 6.88
Ki 1 meas. best 7.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 7.06 7.06 87.0 1
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 6.88 6.816 132.0 5
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.88 6.88 132.0 1
Protease
CHEMBL2366517
 IC50 6.8 6.8 160.0 1
Human rhinovirus A protease
CHEMBL2857
 IC50 6.02 6.02 961.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 87.0 nM 7.06 Inhibitory activity against HIV-1 protease 9871583
Human immunodeficiency virus type 1 protease IC50 = 132.0 nM 6.88 Inhibitory activity against HIV-1 protease 8164260
Human immunodeficiency virus 1 IC50 = 132.0 nM 6.88 Inhibition of HIV-1 replication in infected MT-4 human T-lymphoid cells. 8765511
Human immunodeficiency virus type 1 protease IC50 = 160.0 nM 6.8 Inhibition of HIV-1 protease 8423600
Human immunodeficiency virus type 1 protease IC50 = 160.0 nM 6.8 Inhibitory activity against HIV-I protease was determined 15139755
Human immunodeficiency virus type 1 protease IC50 = 160.0 nM 6.8 Tested against S2-binding site of HIV-1 protease 8464047
Protease IC50 = 160.0 nM 6.8 Inhibition of HIV1 protease 19323561
Human immunodeficiency virus type 1 protease IC50 = 160.0 nM 6.8 Inhibition of HIV1 protease 32686940
Human rhinovirus A protease IC50 = 961.0 nM 6.02 Compound was evaluated for inhibitory activity against HIV-2 protease 8164260

Literature References

PubMed DOI Target Context # Activities
8464047 10.1021/jm00059a019 Human immunodeficiency virus type 1 protease 2
9871583 10.1016/s0960-894x(98)00098-5 Human immunodeficiency virus type 1 protease 1
8164260 10.1021/jm00034a016 Human immunodeficiency virus type 1 protease 1
8164260 10.1021/jm00034a016 Human immunodeficiency virus 1 1
8164260 10.1021/jm00034a016 Human rhinovirus A protease 1
8423600 10.1021/jm00054a015 Human immunodeficiency virus type 1 protease 1
15139755 10.1021/jm030543u Human immunodeficiency virus type 1 protease 1
8765511 10.1021/jm960128k Human immunodeficiency virus 1 1
8765511 10.1021/jm960128k Human immunodeficiency virus type 1 protease 1
8765511 10.1021/jm960128k No relevant target 1
19323561 10.1021/jm900064c Protease 1
19323561 10.1021/jm900064c Human immunodeficiency virus 1 1
32686940 10.1021/acs.jmedchem.0c00530 Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine