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Compound Detail

CHEMBL3086945

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Cc1cn([C@H]2C=C[C@@H](COP(=O)(N[C@@H](C)C(=O)OC3CCCCC3)N[C@@H](C)C(=O)OC3CCCCC3)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3086945
Phase Preclinical
Structure Type MOL
InChI Key OQVKAYLZUROXFQ-NVXDSCFRSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

610.6
MW (Da)
3.13
ALogP
10
HBA
3
HBD
167.1
PSA (Ų)
0.18
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H43N4O9P
MW 610.64
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness 0.36

Activity Summary

IC50 8 meas. best 4.6
EC50 2 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 6.82 6.82 150.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.42 6.42 380.0 1
L1210
CHEMBL386
 IC50 4.6 4.57 25000.0 2
HeLa
CHEMBL399
 IC50 4.44 4.23 36000.0 2
CCRF-CEM
CHEMBL382
 IC50 4.27 4.205 54000.0 2
COLO 320
CHEMBL614257
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 150.0 nM 6.82 Antiviral activity against HIV1 3B infected in human CEM cells assessed as virus... 24177359
Human immunodeficiency virus 2 EC50 = 380.0 nM 6.42 Antiviral activity against HIV2 ROD infected in human CEM cells assessed as viru... 24177359
L1210 IC50 = 25000.0 nM 4.6 Cytostatic activity against thymidine kinase-deficient mouse L1210 cells assesse... 24177359
L1210 IC50 = 29000.0 nM 4.54 Cytostatic activity against mouse L1210 cells assessed as growth inhibition afte... 24177359
HeLa IC50 = 36000.0 nM 4.44 Cytostatic activity against thymidine kinase-deficient human HeLa cells assessed... 24177359
CCRF-CEM IC50 = 54000.0 nM 4.27 Cytostatic activity against thymidine kinase-deficient human CEM cells assessed ... 24177359
COLO 320 IC50 = 56000.0 nM 4.25 Cytostatic activity against human COLO320 cells assessed as growth inhibition af... 24177359
CCRF-CEM IC50 = 73000.0 nM 4.14 Cytostatic activity against human CEM cells assessed as growth inhibition after ... 24177359
HeLa IC50 = 96000.0 nM 4.02 Cytostatic activity against human HeLa cells assessed as growth inhibition after... 24177359

Literature References

PubMed DOI Target Context # Activities
24177359 10.1016/j.ejmech.2013.09.047 CCRF-CEM 3
24177359 10.1016/j.ejmech.2013.09.047 HeLa 2
24177359 10.1016/j.ejmech.2013.09.047 L1210 2
24177359 10.1016/j.ejmech.2013.09.047 Human immunodeficiency virus 2 1
24177359 10.1016/j.ejmech.2013.09.047 Human immunodeficiency virus 1 1
24177359 10.1016/j.ejmech.2013.09.047 COLO 320 1
24177359 10.1016/j.ejmech.2013.09.047 Caco-2 1

Data from ChEMBL 36 via Core Engine