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Compound Detail

CHEMBL363345

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CCOC(=O)[C@@H](C)NP(=O)(OC[C@@H]1C=C[C@H](n2cnc3c(NC4CC4)nc(N)nc32)C1)Oc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL363345
Phase Preclinical
Structure Type MOL
InChI Key KZZAQFPEYTWXPK-HFJCKYIBSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

541.5
MW (Da)
3.84
ALogP
11
HBA
3
HBD
155.5
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32N7O5P
MW 541.55
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.24

Activity Summary

EC50 11 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.81 6.836 15.5 5
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.21 6.945 61.0 2
Hepatitis B virus
CHEMBL613497
 EC50 6.7 6.5475 200.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 15.5 nM 7.81 Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... 15887959
Human immunodeficiency virus 2 EC50 = 61.0 nM 7.21 Effective concentration against human immunodeficiency virus type 2 in CEM cells 15887959
Human immunodeficiency virus 1 EC50 = 140.0 nM 6.85 Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... 15887959
Human immunodeficiency virus 1 EC50 = 200.0 nM 6.7 Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... 15887959
Hepatitis B virus EC50 = 200.0 nM 6.7 Effective concentration against HBV in Hep G2.2.15 cells 15887959
Human immunodeficiency virus 2 EC50 = 210.0 nM 6.68 Effective concentration against human immunodeficiency virus type 2 in MT-4 cell... 15887959
Human immunodeficiency virus 1 EC50 = 220.0 nM 6.66 Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... 15887959
Hepatitis B virus EC50 = 270.0 nM 6.57 Effective concentration against HBV in Hep G2.2.15 cells 15887959
Hepatitis B virus EC50 = 350.0 nM 6.46 Effective concentration against HBV in Hep G2.2.15 cells 15887959
Hepatitis B virus EC50 = 350.0 nM 6.46 Effective concentration against HBV in Hep G2.2.15 cells 15887959
Human immunodeficiency virus 1 EC50 = 700.0 nM 6.16 Effective concentration against human immunodeficiency virus type 1 in CEM cells 15887959

Literature References

PubMed DOI Target Context # Activities
15887959 10.1021/jm0491400 Human immunodeficiency virus 1 5
15887959 10.1021/jm0491400 Hepatitis B virus 4
15887959 10.1021/jm0491400 HepG2 4
15887959 10.1021/jm0491400 MT4 4
15887959 10.1021/jm0491400 Human immunodeficiency virus 2 2
15887959 10.1021/jm0491400 CCRF-CEM 1

Data from ChEMBL 36 via Core Engine