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Compound Detail

CHEMBL99668

TOYOCAMYCIN
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N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99668
Name TOYOCAMYCIN
Phase Preclinical
Structure Type MOL
InChI Key XOKJUSAYZUAMGJ-WOUKDFQISA-N
13
Targets
36
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

291.3
MW (Da)
-1.50
ALogP
9
HBA
4
HBD
150.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H13N5O4
MW 291.27
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness 0.58

Activity Summary

IC50 30 meas. best 8.4
EC50 4 meas. best 8.4
Kd 2 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 8.4 7.9333 4.0 3
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.4 8.16 4.0 2
B16
CHEMBL381
 EC50 8.3 8.3 5.0 1
KB
CHEMBL398
 IC50 7.52 6.7025 30.0 4
ADMET
CHEMBL612558
 IC50 7.52 6.0075 30.0 4
HFF
CHEMBL614071
 IC50 7.52 6.06 30.0 4
Human betaherpesvirus 5
CHEMBL371
 IC50 7.3 6.61 50.0 6
Adenosine kinase
CHEMBL3589
 IC50 6.51 6.51 310.0 2
Human alphaherpesvirus 1
CHEMBL377
 IC50 6.4 5.16 400.0 3
SARS-CoV-2
CHEMBL4303835
 EC50 6.23 6.23 590.0 1
Simplexvirus
CHEMBL613316
 IC50 4.42 4.42 38000.0 1
Histone-lysine N-methyltransferase, H3 lysine-79 specific
CHEMBL1795117
 IC50 4.36 4.36 44000.0 1
Heat shock cognate 71 kDa protein
CHEMBL1275223
 Kd 4.05 4.045 90000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 4.0 nM 8.4 Cytotoxicity that caused a 50% reduction in absorbance at 490 nm in normal human... 11020285
L1210 IC50 = 4.0 nM 8.4 In vitro cytotoxicity was evaluated against the L1210 Murine leukemic cells 2913300
L1210 IC50 = 4.0 nM 8.4 Inhibition of L1210 murine leukemic cells proliferation in vitro 7562947
B16 EC50 = 5.0 nM 8.3 Cytotoxicity that caused a 50% reduction in absorbance at 490 nm in B16 mouse me... 11020285
NON-PROTEIN TARGET EC50 = 12.0 nM 7.92 Cytotoxicity that caused a 50% reduction in absorbance at 490 nm in human prosta... 11020285
KB IC50 = 30.0 nM 7.52 Cytotoxic activity tested against exponentially growing KB cells, determined by ... 8632411
ADMET IC50 = 30.0 nM 7.52 Cytotoxicity was evaluated against the Human diploid cells (HFF) 2913300
HFF IC50 = 30.0 nM 7.52 Visual cytotoxicity scored on HFF cells at the time of HCMV plaque enumeration. 7562947
KB IC50 = 30.0 nM 7.52 In vitro inhibition of KB cell proliferation. 7562947
ADMET IC50 = 40.0 nM 7.4 Cytotoxicity was evaluated in Human neoplastic cell line (KB) 2913300
Human betaherpesvirus 5 IC50 = 50.0 nM 7.3 Antiviral activity against Human Cytomegalovirus (HCMV) replication in a plaque ... 8632411
Human betaherpesvirus 5 IC50 = 50.0 nM 7.3 Antiviral activity of the compound was evaluated against the Human cytomegalo vi... 2913300
Human betaherpesvirus 5 IC50 = 100.0 nM 7.0 In vitro antiviral activity against human cytomegalovirus by plaque method. 7562947
KB IC50 = 100.0 nM 7.0 In vitro inhibition of KB cell proliferation. 7562947
L1210 IC50 = 100.0 nM 7.0 Inhibition of L1210 murine leukemic cells proliferation in vitro 7562947
HFF IC50 = 300.0 nM 6.52 Visual cytotoxicity scored on HFF cells at the time of HCMV plaque enumeration. 7562947
Human betaherpesvirus 5 IC50 = 300.0 nM 6.52 In vitro antiviral activity against human cytomegalovirus by plaque method. 7562947
Adenosine kinase IC50 = 310.0 nM 6.51 Inhibition of human adenosine kinase activity 11958989
Adenosine kinase IC50 = 310.0 nM 6.51 Inhibition of recombinant human adenosine kinase 10956196
Human alphaherpesvirus 1 IC50 = 400.0 nM 6.4 Antiviral activity against herpes simplex virus type 1(HSV-1) ELISA method 7562947

Literature References

PubMed DOI Target Context # Activities
7562947 10.1021/jm00020a027 Human betaherpesvirus 5 5
3820218 10.1021/jm00386a007 L1210 4
7562947 10.1021/jm00020a027 HFF 3
7562947 10.1021/jm00020a027 KB 3
26883470 10.1021/acs.jnatprod.5b00987 Unchecked 2
3820218 10.1021/jm00386a007 Coxsackievirus B4 2
11958989 10.1016/s0960-894x(02)00042-2 Adenosine kinase 2
3820218 10.1021/jm00386a007 Vesicular stomatitis virus 2
11020285 10.1021/jm000073t NON-PROTEIN TARGET 2
2175356 10.1021/jm00174a011 ADMET 2
7562947 10.1021/jm00020a027 Human alphaherpesvirus 1 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
2175356 10.1021/jm00174a011 Human betaherpesvirus 5 2
7562947 10.1021/jm00020a027 L1210 2
2175356 10.1021/jm00174a011 Human alphaherpesvirus 1 2
27119979 10.1021/acs.jmedchem.5b02001 Heat shock cognate 71 kDa protein 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
2913300 10.1021/jm00122a019 ADMET 2
6699874 10.1021/jm00369a010 Coxsackievirus B4 2
6699874 10.1021/jm00369a010 Vesicular stomatitis virus 2

Data from ChEMBL 36 via Core Engine