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Compound Detail

CHEMBL3586160

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CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc3c4c(cccc4c2)C(=O)N(CCN(C)C)C3=O)ON1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3586160
Phase Preclinical
Structure Type MOL
InChI Key DCLGLOOBQZOHBR-NHCUHLMSSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

532.5
MW (Da)
3.16
ALogP
9
HBA
1
HBD
117.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H33N4O7P
MW 532.53
Aromatic Rings 2
Heavy Atoms 37
NP-Likeness -0.78

Activity Summary

EC50 6 meas. best 4.7
IC50 3 meas. best 5.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 5.54 5.54 2900.0 1
HeLa
CHEMBL399
 IC50 5.48 5.48 3300.0 1
CCRF-CEM
CHEMBL382
 IC50 5.22 5.22 6000.0 1
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.7 4.7 20000.0 1
Cytomegalovirus
CHEMBL613134
 EC50 4.43 4.43 37000.0 2
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.3 4.3 50000.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.3 4.3 50000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 2900.0 nM 5.54 Cytotoxicity against mouse L1210 cells assessed as inhibition of cell proliferat... 26001344
HeLa IC50 = 3300.0 nM 5.48 Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati... 26001344
CCRF-CEM IC50 = 6000.0 nM 5.22 Cytotoxicity against human CEM cells assessed as inhibition of cell proliferatio... 26001344
Human alphaherpesvirus 3 EC50 = 20000.0 nM 4.7 Antiviral activity against thymidine kinase-deficient Varicella-zoster virus inf... 26001344
Cytomegalovirus EC50 = 37000.0 nM 4.43 Antiviral activity against Cytomegalovirus Davis infected in HEL cells assessed ... 26001344
Cytomegalovirus EC50 = 37000.0 nM 4.43 Antiviral activity against Cytomegalovirus AD-169 infected in HEL cells assessed... 26001344
Human alphaherpesvirus 1 EC50 = 50000.0 nM 4.3 Antiviral activity against thymidine kinase-deficient acyclovir-resistant Herpes... 26001344
Human alphaherpesvirus 1 EC50 = 50000.0 nM 4.3 Antiviral activity against Herpes simplex virus 1 KOS infected in HEL cells asse... 26001344
Human alphaherpesvirus 2 EC50 = 50000.0 nM 4.3 Antiviral activity against Herpes simplex virus 2 G infected in HEL cells assess... 26001344

Literature References

PubMed DOI Target Context # Activities
26001344 10.1016/j.bmc.2015.04.079 Cytomegalovirus 2
26001344 10.1016/j.bmc.2015.04.079 Human alphaherpesvirus 1 2
26001344 10.1016/j.bmc.2015.04.079 Human alphaherpesvirus 3 2
26001344 10.1016/j.bmc.2015.04.079 HEL 1
26001344 10.1016/j.bmc.2015.04.079 Vaccinia virus 1
26001344 10.1016/j.bmc.2015.04.079 Human alphaherpesvirus 2 1
26001344 10.1016/j.bmc.2015.04.079 L1210 1
26001344 10.1016/j.bmc.2015.04.079 CCRF-CEM 1
26001344 10.1016/j.bmc.2015.04.079 MDCK 1
26001344 10.1016/j.bmc.2015.04.079 HeLa 1
26001344 10.1016/j.bmc.2015.04.079 ADMET 1

Data from ChEMBL 36 via Core Engine