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Compound Detail

CHEMBL379132

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CC(=O)N(C)CCN(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL379132
Phase Preclinical
Structure Type MOL
InChI Key UFMLZMGXQKBRGT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

425.5
MW (Da)
2.32
ALogP
6
HBA
2
HBD
98.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24FN5O3
MW 425.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.81 6.81 156.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 156.0 nM 6.81 Inhibition of strand transfer process of HIV1 integrase 16554152

Literature References

PubMed DOI Target Context # Activities
16554152 10.1016/j.bmcl.2006.03.003 MT4 2
16554152 10.1016/j.bmcl.2006.03.003 Human immunodeficiency virus type 1 integrase 1
16554152 10.1016/j.bmcl.2006.03.003 Plasma 1
16554152 10.1016/j.bmcl.2006.03.003 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine