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Compound Detail

CHEMBL4545710

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Cc1nc(C(=O)N[C@H]2CC[C@H](C)CC2)c(C)c(-c2ccc3c(c2C)N(C)CCO3)c1[C@H](OC(C)(C)C)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4545710
Phase Preclinical
Structure Type MOL
InChI Key DILUHFXUBVYRJG-XJTARGMPSA-N
1
Targets
8
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

537.7
MW (Da)
5.75
ALogP
6
HBA
2
HBD
101.0
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H43N3O5
MW 537.70
Aromatic Rings 2
Heavy Atoms 39
NP-Likeness -0.30

Activity Summary

EC50 8 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.4 8.4113 0.4 8

Pharmacokinetic Data

Parameter Value Units Species
CL 23.0 % Rattus norvegicus
CL 10.0 % Canis lupus familiaris
CL 30.0 % Macaca mulatta
T1/2 1.3 hr Rattus norvegicus
T1/2 5.0 hr Homo sapiens
T1/2 1.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.4 nM 9.4 Inhibition of HIV NL4.3 integrase T124/A125 double mutant infected in PBMC asses... 27563405
Unchecked EC50 = 0.5 nM 9.3 Inhibition of HIV NL4.3 integrase T124/T125 double mutant infected in PBMC asses... 27563405
Unchecked EC50 = 0.6 nM 9.22 Inhibition of HIV NL4.3 integrase A124/T125 double mutant infected in PBMC asses... 27563405
Unchecked EC50 = 0.9 nM 9.05 Inhibition of HIV NL4.3 integrase A124/A125 double mutant infected in PBMC asses... 27563405
Unchecked EC50 = 2.5 nM 8.6 Inhibition of HIV NL4.3 integrase T124/T125 double mutant assessed as reduction ... 27563405
Unchecked EC50 = 27.0 nM 7.57 Inhibition of HIV NL4.3 integrase N124/T125 double mutant infected in PBMC asses... 27563405
Unchecked EC50 = 42.0 nM 7.38 Inhibition of HIV NL4.3 integrase N124/A125 double mutant infected in PBMC asses... 27563405
Unchecked EC50 = 170.0 nM 6.77 Inhibition of HIV NL4.3 integrase N124/T125 double mutant assessed as reduction ... 27563405

Literature References

PubMed DOI Target Context # Activities
27563405 10.1021/acsmedchemlett.6b00194 ADMET 13
27563405 10.1021/acsmedchemlett.6b00194 Unchecked 9
27563405 10.1021/acsmedchemlett.6b00194 Cytochrome P450 2C9 1
27563405 10.1021/acsmedchemlett.6b00194 Cytochrome P450 2C19 1
27563405 10.1021/acsmedchemlett.6b00194 Cytochrome P450 1A2 1
27563405 10.1021/acsmedchemlett.6b00194 Cytochrome P450 2D6 1
27563405 10.1021/acsmedchemlett.6b00194 Cytochrome P450 3A4 1
27563405 10.1021/acsmedchemlett.6b00194 No relevant target 1

Data from ChEMBL 36 via Core Engine