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Compound Detail

CHEMBL290576

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O=C1N(Cc2ccccc2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL290576
Phase Preclinical
Structure Type MOL
InChI Key HZUCRWWOEVMAPC-ZRTHHSRSSA-N

Known Names

XL-075
1
Targets
8
Activities
1
Assay Types
1
PK Parameters
14
Publications
1
Known Names

Molecular Properties

506.6
MW (Da)
5.07
ALogP
3
HBA
2
HBD
64.0
PSA (Ų)
0.35
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H34N2O3
MW 506.65
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness 0.01

Activity Summary

Ki 8 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 8.52 8.4813 3.0 8

Pharmacokinetic Data

Parameter Value Units Species
Cmax 1300.0 nM Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease Ki = 3.0 nM 8.52 Inhibitory activity against HIV-1 protease 8784449
Human immunodeficiency virus type 1 protease Ki = 3.0 nM 8.52 Binding affinity for HIV-1 protease enzyme was measured by using fluorescent pep... 9554878
Human immunodeficiency virus type 1 protease Ki = 3.0 nM 8.52 Inhibition of HIV-1 protease 9925730
Human immunodeficiency virus type 1 protease Ki = 3.4 nM 8.47 Inhibitory activity against HIV protease 8667359
Human immunodeficiency virus type 1 protease Ki = 3.4 nM 8.47 Compound was tested for binding affinity against HIV-1 Protease 9154969
Human immunodeficiency virus type 1 protease Ki = 3.4 nM 8.47 HIV protease inhibition. 9871548
Human immunodeficiency virus type 1 protease Ki = 3.6 nM 8.44 Compound was tested for binding affinity against HIV-1 protease. 9836627
Human immunodeficiency virus type 1 protease Ki = 3.6 nM 8.44 Compound was tested for the inhibition of HIV-1 protease by assaying the cleavag... 9934481

Literature References

PubMed DOI Target Context # Activities
8667359 10.1021/jm960083n Human immunodeficiency virus type 1 protease 2
8667359 10.1021/jm960083n Human immunodeficiency virus 1 1
8784449 10.1021/jm9602571 Human immunodeficiency virus type 1 protease 1
8784449 10.1021/jm9602571 Human immunodeficiency virus 1 1
8784449 10.1021/jm9602571 Rattus norvegicus 1
9554878 10.1021/jm970524i Human immunodeficiency virus type 1 protease 1
9554878 10.1021/jm970524i Human immunodeficiency virus 1 1
9925730 10.1021/jm980369n Human immunodeficiency virus type 1 protease 1
9154969 10.1021/jm960839i Human immunodeficiency virus type 1 protease 1
9154969 10.1021/jm960839i MT2 1
9836627 10.1021/jm980255b Human immunodeficiency virus type 1 protease 1
9871548 10.1016/s0960-894x(98)00119-x Human immunodeficiency virus type 1 protease 1
9871548 10.1016/s0960-894x(98)00119-x Human immunodeficiency virus 1 1
9934481 10.1016/s0960-894x(98)00659-3 Human immunodeficiency virus type 1 protease 1

Data from ChEMBL 36 via Core Engine