Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4472636

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1c2ncn(CCC(CO)CO)c2nc2[nH]c(-c3ccc(C(F)(F)F)cc3)cn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472636
Phase Preclinical
Structure Type MOL
InChI Key NDPUTIXPUTXSOJ-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

421.4
MW (Da)
2.05
ALogP
7
HBA
3
HBD
108.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F3N5O3
MW 421.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.64

Activity Summary

IC50 7 meas. best 4.9
EC50 6 meas. best 4.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H460
CHEMBL396
 IC50 4.9 4.9 12500.0 1
CAPAN-1
CHEMBL614536
 IC50 4.76 4.76 17200.0 1
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.7 4.7 20000.0 1
Human alphaherpesvirus 2
CHEMBL370
 EC50 4.5 4.5 31700.0 1
Unchecked
CHEMBL612545
 IC50 4.42 4.335 37800.0 2
Human alphaherpesvirus 3
CHEMBL613132
 EC50 4.3 4.15 49500.0 2
TERT-RPE1
CHEMBL615013
 IC50 4.29 4.29 51500.0 1
HL-60
CHEMBL383
 IC50 4.26 4.26 55300.0 1
Human betaherpesvirus 5
CHEMBL371
 EC50 4.2 4.16 63100.0 2
Z-138
CHEMBL4483276
 IC50 4.12 4.12 76100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 12500.0 nM 4.9 Cytostatic activity against human NCI-H460 cells 30738653
CAPAN-1 IC50 = 17200.0 nM 4.76 Cytostatic activity against human Capan1 cells 30738653
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Antiviral activity against herpes simplex virus 1 KOS infected in HEL cells asse... 30738653
Human alphaherpesvirus 2 EC50 = 31700.0 nM 4.5 Antiviral activity against herpes simplex virus 2 G infected in HEL cells assess... 30738653
Unchecked IC50 = 37800.0 nM 4.42 Cytostatic activity against human HAP1 cells 30738653
Human alphaherpesvirus 3 EC50 = 49500.0 nM 4.3 Antiviral activity against Varicella-zoster virus Oka harboring thymidine kinase... 30738653
TERT-RPE1 IC50 = 51500.0 nM 4.29 Cytostatic activity against human hTERT-RPE1 cells 30738653
HL-60 IC50 = 55300.0 nM 4.26 Cytostatic activity against human HL60 cells 30738653
Unchecked IC50 = 56500.0 nM 4.25 Cytostatic activity against human DND41 cells 30738653
Human betaherpesvirus 5 EC50 = 63100.0 nM 4.2 Antiviral activity against Human cytomegalovirus AD169 assessed as reduction in ... 30738653
Human betaherpesvirus 5 EC50 = 76500.0 nM 4.12 Antiviral activity against Human cytomegalovirus Davis assessed as reduction in ... 30738653
Z-138 IC50 = 76100.0 nM 4.12 Cytostatic activity against human Z138 cells 30738653
Human alphaherpesvirus 3 EC50 = 100000.0 nM 4.0 Antiviral activity against thymidine kinase deficient Varicella-zoster virus 07-... 30738653

Literature References

PubMed DOI Target Context # Activities
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 1 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 3 2
30738653 10.1016/j.bmc.2019.02.005 Human betaherpesvirus 5 2
30738653 10.1016/j.bmc.2019.02.005 Unchecked 2
30738653 10.1016/j.bmc.2019.02.005 Human alphaherpesvirus 2 1
30738653 10.1016/j.bmc.2019.02.005 HEL 1
30738653 10.1016/j.bmc.2019.02.005 TERT-RPE1 1
30738653 10.1016/j.bmc.2019.02.005 CAPAN-1 1
30738653 10.1016/j.bmc.2019.02.005 NCI-H460 1
30738653 10.1016/j.bmc.2019.02.005 HL-60 1
30738653 10.1016/j.bmc.2019.02.005 K562 1
30738653 10.1016/j.bmc.2019.02.005 Z-138 1

Data from ChEMBL 36 via Core Engine