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Compound Detail

CHEMBL611541

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Nc1nncc2c1c(Br)cn2C1O[C@H](CO)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL611541
Phase Preclinical
Structure Type MOL
InChI Key AFOWYBXSFOGRKR-ABHRNEANSA-N
9
Targets
14
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

345.1
MW (Da)
-0.61
ALogP
8
HBA
4
HBD
126.7
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H13BrN4O4
MW 345.15
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness 0.70

Activity Summary

IC50 14 meas. best 5.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Homo sapiens
CHEMBL372
 IC50 5.28 5.28 5200.0 2
NCI-H460
CHEMBL396
 IC50 4.96 4.96 11000.0 1
Calu-1
CHEMBL613505
 IC50 4.96 4.96 11000.0 1
KB
CHEMBL398
 IC50 4.92 4.92 12000.0 1
ADMET
CHEMBL612558
 IC50 4.92 4.46 12000.0 2
L1210
CHEMBL386
 IC50 4.62 4.62 24000.0 2
Human alphaherpesvirus 1
CHEMBL377
 IC50 4.52 4.52 30000.0 2
Human betaherpesvirus 5
CHEMBL371
 IC50 4.05 4.05 90000.0 1
HFF
CHEMBL614071
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Homo sapiens IC50 = 5200.0 nM 5.28 Tested for in vitro cell growth inhibition of H.Ep. 2 cells 8254613
Homo sapiens IC50 = 5200.0 nM 5.28 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
Calu-1 IC50 = 11000.0 nM 4.96 Tested for in vitro cell growth inhibition of CALU-1 cells 8254613
NCI-H460 IC50 = 11000.0 nM 4.96 Tested for in vitro cell growth inhibition of NCI-H460 cells 8254613
ADMET IC50 = 12000.0 nM 4.92 Tested for the inhibition of KB cell growth 8254613
KB IC50 = 12000.0 nM 4.92 Cytotoxicity of compound was determined by assaying cell growth in human neoplas... 1310744
L1210 IC50 = 24000.0 nM 4.62 Tested for in vitro cell growth inhibition of L1210 cells 8254613
L1210 IC50 = 24000.0 nM 4.62 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
Human alphaherpesvirus 1 IC50 = 30000.0 nM 4.52 Tested for antiviral activity against Herpes simplex virus type-1 using plaque a... 8254613
Human alphaherpesvirus 1 IC50 = 30000.0 nM 4.52 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
Human betaherpesvirus 5 IC50 = 90000.0 nM 4.05 Concentration required to decrease the growth rate to 50% of control was evaluat... 1310744
HFF IC50 = 100000.0 nM 4.0 Tested for cytotoxicity in human foreskin fibroblasts at time of HCMV plaque enu... 8254613
ADMET IC50 = 100000.0 nM 4.0 Cytotoxicity of compound was determined visually in human diploid fibroblasts (H... 1310744

Literature References

PubMed DOI Target Context # Activities
8254613 10.1021/jm00076a011 Human betaherpesvirus 5 2
1310744 10.1021/jm00081a014 L1210 2
1310744 10.1021/jm00081a014 Homo sapiens 2
1310744 10.1021/jm00081a014 Human betaherpesvirus 5 2
8254613 10.1021/jm00076a011 Human alphaherpesvirus 1 1
8254613 10.1021/jm00076a011 HFF 1
8254613 10.1021/jm00076a011 ADMET 1
8254613 10.1021/jm00076a011 L1210 1
8254613 10.1021/jm00076a011 Homo sapiens 1
8254613 10.1021/jm00076a011 Calu-1 1
8254613 10.1021/jm00076a011 NCI-H460 1
1310744 10.1021/jm00081a014 Human alphaherpesvirus 1 1
1310744 10.1021/jm00081a014 ADMET 1
1310744 10.1021/jm00081a014 KB 1

Data from ChEMBL 36 via Core Engine