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Compound Detail

CHEMBL319620

LAVENDUSTIN C
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O=C(O)c1cc(NCc2cc(O)ccc2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL319620
Name LAVENDUSTIN C
Phase Preclinical
Structure Type MOL
InChI Key LULATDWLDJOKCX-UHFFFAOYSA-N
5
Targets
14
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

275.3
MW (Da)
2.11
ALogP
5
HBA
5
HBD
110.0
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H13NO5
MW 275.26
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.11

Activity Summary

IC50 14 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.52 5.56 30.0 6
Unchecked
CHEMBL612545
 IC50 7.52 6.4175 30.0 4
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 IC50 6.7 6.7 200.0 1
NADPH oxidase 4
CHEMBL1250375
 IC50 5.87 5.87 1340.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 30.0 nM 7.52 Inhibition of tyrosine kinase activity in ER 22 membrane fraction by competition... 8258833
Epidermal growth factor receptor IC50 = 30.0 nM 7.52 Inhibitory potency against protein tyrosine kinase activity associated with EGFR... 8145236
Epidermal growth factor receptor IC50 = 150.0 nM 6.82 Inhibition of EGFR(epidermal growth factor receptor) autophosphorylation in ER22... 8145236
Unchecked IC50 = 200.0 nM 6.7 Inhibition of P60cSrc 18077363
Calcium/calmodulin-dependent protein kinase kinase 2 IC50 = 200.0 nM 6.7 Inhibition of CaM-KKbeta 18077363
Unchecked IC50 = 900.0 nM 6.05 Inhibition of c-erb B-2/HER2/neu receptor 8105084
NADPH oxidase 4 IC50 = 1340.0 nM 5.87 Inhibition of NOX4 expressed in HEK293 FS cells assessed as H2O2 production by H... 20731357
Epidermal growth factor receptor IC50 = 2900.0 nM 5.54 Inhibition of EGF-R Tyrosine kinase (TK) 7990108
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of epidermal growth factor receptor (EGFR) autophosphorylation 8105084
Epidermal growth factor receptor IC50 = 4000.0 nM 5.4 Displacement of [gamma-32P]-ATP from Epidermal growth factor receptor in A431 ce... -
Tyrosine-protein kinase Lck IC50 = 10000.0 nM 5.0 Inhibition of protein-tyrosine kinase p56lck 8411019
Tyrosine-protein kinase Lck IC50 = 10000.0 nM 5.0 Inhibition of p56lck autophosphorylation 8105084
Epidermal growth factor receptor IC50 = 92000.0 nM 4.04 Inhibition of EGF-dependent DNA synthesis in ER 22 cells incubated with [3H]TdR 8258833
Epidermal growth factor receptor IC50 = 92000.0 nM 4.04 Inhibition of EGF-stimulated DNA synthesis in ER22 cells, by measuring [3H]Me-dT... 8145236

Literature References

PubMed DOI Target Context # Activities
20731357 10.1021/jm1004368 NADPH oxidase 4 3
8145236 10.1021/jm00032a020 Epidermal growth factor receptor 3
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 26 2
18077363 10.1073/pnas.0708800104 Ribosomal protein S6 kinase alpha-3 2
8105084 10.1021/jm00072a022 Unchecked 2
18077363 10.1073/pnas.0708800104 Calcium/calmodulin-dependent protein kinase kinase 2 2
7990108 10.1021/jm00050a005 Epidermal growth factor receptor 1
20731357 10.1021/jm1004368 HEK293 1
20570145 10.1016/j.bmcl.2010.05.014 HaCaT 1
18077363 10.1073/pnas.0708800104 Serine/threonine-protein kinase 25 1
17360676 10.1073/pnas.0611681104 Dengue virus 1
18077363 10.1073/pnas.0708800104 Unchecked 1
17149860 10.1021/jm060118b NAD-dependent protein deacetylase sirtuin-2 1
8258833 10.1021/jm00077a014 Unchecked 1
7990108 10.1021/jm00050a005 HaCaT 1
8145236 10.1021/jm00032a020 Unchecked 1
8145236 10.1021/jm00032a020 Protein kinase C (PKC) 1
- 10.1016/S0960-894X(97)00014-0 Epidermal growth factor receptor 1
8105084 10.1021/jm00072a022 Tyrosine-protein kinase Lck 1
8411019 10.1021/jm00072a023 Tyrosine-protein kinase Lck 1

Data from ChEMBL 36 via Core Engine