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Compound Detail

CHEMBL3806067

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NC(=O)c1c2c(c(O)c3ncc(Cc4cccc(Cl)c4F)cc13)C(=O)N1CCCC[C@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3806067
Phase Preclinical
Structure Type MOL
InChI Key IJMJMINUWKUWGH-OAHLLOKOSA-N
1
Targets
2
Activities
1
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

439.9
MW (Da)
4.10
ALogP
4
HBA
2
HBD
96.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClFN3O3
MW 439.87
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.33

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 9.15 9.075 0.7 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.4 mL.min-1.kg-1 Rattus norvegicus
CL 2.8 mL.min-1.kg-1 Canis lupus familiaris
CL 2.0 % Rattus norvegicus
CL 5.0 % Canis lupus familiaris
F 2.0 % Rattus norvegicus
F 14.0 % Canis lupus familiaris
T1/2 7.2 hr Rattus norvegicus
T1/2 11.8 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 0.7 nM 9.15 Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as red... 27092410
Human immunodeficiency virus type 1 integrase IC50 = 1.0 nM 9.0 Inhibition of pseudotype HIV1 integrase strand transfer activity assessed as red... 27092410

Literature References

PubMed DOI Target Context # Activities
27092410 10.1016/j.ejmech.2016.03.038 Human immunodeficiency virus type 1 integrase 4
27092410 10.1016/j.ejmech.2016.03.038 Rattus norvegicus 4
27092410 10.1016/j.ejmech.2016.03.038 Canis familiaris 4
27092410 10.1016/j.ejmech.2016.03.038 No relevant target 2
27092410 10.1016/j.ejmech.2016.03.038 ADMET 1

Data from ChEMBL 36 via Core Engine