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Compound Detail

CHEMBL227996

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CN1CCN(C)C(c2nc(O)c(O)c(C(=O)NCc3ccc(F)cc3)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL227996
Phase Preclinical
Structure Type MOL
InChI Key RLYGGHSVIQHIRZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
0.88
ALogP
7
HBA
3
HBD
101.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22FN5O3
MW 375.40
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.15

Activity Summary

IC50 1 meas. best 6.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.64 6.64 230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 230.0 nM 6.64 Inhibition of HIV1 integrase strand transfer activity 17428043

Literature References

PubMed DOI Target Context # Activities
17428043 10.1021/jm070027u Human immunodeficiency virus 1 2
17428043 10.1021/jm070027u Unchecked 1

Data from ChEMBL 36 via Core Engine