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Compound Detail

CHEMBL376095

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Cc1cn([C@H]2C=C[C@@H](COP3(=O)OCc4cccc(-c5cccc6c5OP(=O)(OC[C@@H]5C=C[C@H](n7cc(C)c(=O)[nH]c7=O)O5)OC6)c4O3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL376095
Phase Preclinical
Structure Type MOL
InChI Key KHOMSKKMHVGQFN-QIKIAYFISA-N
3
Targets
11
Activities
2
Assay Types
12
PK Parameters
6
Publications
0
Known Names

Molecular Properties

782.6
MW (Da)
4.05
ALogP
16
HBA
2
HBD
217.7
PSA (Ų)
0.18
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 C34H32N4O14P2
MW 782.59
Aromatic Rings 4
Heavy Atoms 54
NP-Likeness 0.25

Activity Summary

EC50 9 meas. best 6.72
IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.72 6.6667 190.0 3
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.66 6.08 220.0 6
Cholinesterase
CHEMBL1914
 IC50 4.85 4.625 14000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 8.2 hr -
T1/2 8.5 hr -
T1/2 3.2 hr -
T1/2 8.2 hr -
t1/2 - - -
t1/2 - - -
T1/2 3.2 hr -
t1/2 - - -
t1/2 - - -
T1/2 8.5 hr -
t1/2 - - -
t1/2 - - -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 190.0 nM 6.72 Antiviral activity against HIV1 in CEM/0 cells 17328534
Human immunodeficiency virus 1 EC50 = 210.0 nM 6.68 Antiviral activity against HIV1 in CEM/0 cells 17328534
Human immunodeficiency virus 2 EC50 = 220.0 nM 6.66 Antiviral activity against H1V2 in CEM/0 cells 17328534
Human immunodeficiency virus 1 EC50 = 250.0 nM 6.6 Antiviral activity against HIV1 in CEM/0 cells 17328534
Human immunodeficiency virus 2 EC50 = 270.0 nM 6.57 Antiviral activity against H1V2 in CEM/0 cells 17328534
Human immunodeficiency virus 2 EC50 = 300.0 nM 6.52 Antiviral activity against H1V2 in CEM/0 cells 17328534
Human immunodeficiency virus 2 EC50 = 2330.0 nM 5.63 Antiviral activity against H1V2 in TK-deficient CEM cells 17328534
Human immunodeficiency virus 2 EC50 = 2370.0 nM 5.62 Antiviral activity against H1V2 in TK-deficient CEM cells 17328534
Human immunodeficiency virus 2 EC50 = 3330.0 nM 5.48 Antiviral activity against H1V2 in TK-deficient CEM cells 17328534
Cholinesterase IC50 = 14000.0 nM 4.85 Inhibition of human serum BChE 17328534
Cholinesterase IC50 = 40000.0 nM 4.4 Inhibition of human serum BChE 17328534

Literature References

PubMed DOI Target Context # Activities
19438207 10.1021/jm900164g No relevant target 9
17328534 10.1021/jm0611713 Human immunodeficiency virus 2 6
17328534 10.1021/jm0611713 No relevant target 3
17328534 10.1021/jm0611713 Cholinesterase 3
17328534 10.1021/jm0611713 Human immunodeficiency virus 1 3
17328534 10.1021/jm0611713 ADMET 3

Data from ChEMBL 36 via Core Engine