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Compound Detail

CHEMBL155256

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NC(N)=NCCCC(N)C(=O)NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)C(O)C1O

Basic Information

ChEMBL ID CHEMBL155256
Phase Preclinical
Structure Type MOL
InChI Key JPBLSVNUKDDJAB-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
-6.58
ALogP
12
HBA
11
HBD
297.0
PSA (Ų)
0.08
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H38N8O7
MW 478.55
Aromatic Rings 0
Heavy Atoms 33
NP-Likeness 1.48

Activity Summary

IC50 2 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 REV
CHEMBL3852
IC50 6.34 6.34 460.0 1
Protein Tat
CHEMBL4609
IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Literature References

PubMed DOI Target Context # Activities
11229778 10.1016/s0960-894x(01)00005-1 Protein Tat 1
11229778 10.1016/s0960-894x(01)00005-1 Human immunodeficiency virus type 1 REV 1

Data from ChEMBL 36 via Core Engine