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Compound Detail

CHEMBL372855

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COC(=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 CHEMBL372855
Phase Preclinical
Structure Type MOL
InChI Key JPGQNHAWHNRZIL-SIJDGVHRSA-N
3
Targets
11
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

527.5
MW (Da)
3.45
ALogP
11
HBA
3
HBD
155.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H30N7O5P
MW 527.52
Aromatic Rings 3
Heavy Atoms 37
NP-Likeness -0.15

Activity Summary

EC50 11 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.57 7.192 27.0 5
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.3 6.94 50.0 2
Hepatitis B virus
CHEMBL613497
 EC50 6.4 6.185 400.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 27.0 nM 7.57 Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... 15887959
Human immunodeficiency virus 1 EC50 = 37.0 nM 7.43 Effective concentration against human immunodeficiency virus type 1 in MT-4 cell... 15887959
Human immunodeficiency virus 1 EC50 = 50.0 nM 7.3 Effective concentration against human immunodeficiency virus type 1 in CEM cells 15887959
Human immunodeficiency virus 2 EC50 = 50.0 nM 7.3 Effective concentration against human immunodeficiency virus type 2 in CEM cells 15887959
Human immunodeficiency virus 1 EC50 = 110.0 nM 6.96 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
Human immunodeficiency virus 2 EC50 = 260.0 nM 6.58 Effective concentration against human immunodeficiency virus type 2 in MT-4 cell... 15887959
Hepatitis B virus EC50 = 400.0 nM 6.4 Effective concentration againstHBV in Hep G2.2.15 cells 15887959
Hepatitis B virus EC50 = 550.0 nM 6.26 Effective concentration against HBV in Hep G2.2.15 cells 15887959
Hepatitis B virus EC50 = 550.0 nM 6.26 Effective concentration againstHBV in Hep G2.2.15 cells 15887959
Hepatitis B virus EC50 = 1500.0 nM 5.82 Effective concentration against HBV in Hep G2.2.15 cells 15887959

Literature References

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

Data from ChEMBL 36 via Core Engine