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Compound Detail

CHEMBL30432

GW282974X
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CN(C)c1cc2c(Nc3ccc4c(cnn4Cc4ccccc4)c3)ncnc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL30432
Name GW282974X
Phase Preclinical
Structure Type MOL
InChI Key DYYZXRCFCVDSKD-UHFFFAOYSA-N
9
Targets
14
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.23
ALogP
7
HBA
1
HBD
71.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N7
MW 395.47
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -1.74

Activity Summary

IC50 14 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.0 7.9433 1.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.8 7.3233 16.0 3
Receptor tyrosine-protein kinase erbB-2
CHEMBL3848
 IC50 7.75 7.08 18.0 2
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 IC50 7.7 7.7 20.0 1
Serine hydroxymethyltransferase, mitochondrial
CHEMBL4295747
 IC50 5.61 5.61 2454.7 1
Dual specificity mitogen-activated protein kinase kinase; MEK1/2
CHEMBL2111289
 IC50 5.01 5.01 9700.0 1
HB4a
CHEMBL614786
 IC50 4.52 4.52 30000.0 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
 IC50 4.31 4.31 49000.0 1
Potassium channel subfamily K member 9
CHEMBL2321614
 IC50 4.3 4.3 50100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 27.0 mL.min-1.kg-1 Mus musculus
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 34.0 mL.min-1.kg-1 Canis lupus familiaris
F 23.0 % Mus musculus
F 24.0 % Rattus norvegicus
F 82.0 % Canis lupus familiaris
T1/2 0.3333 hr Mus musculus
T1/2 0.3 hr Rattus norvegicus
T1/2 0.7333 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of EGF receptor 11378364
Epidermal growth factor receptor IC50 = 7.0 nM 8.15 Inhibition of EGFR intracellular domain (unknown origin) purified from a baculov... 25794791
Receptor tyrosine-protein kinase erbB-2 IC50 = 16.0 nM 7.8 Inhibition of ErbB-2 intracellular domain (unknown origin) purified from a bacul... 25794791
Receptor tyrosine-protein kinase erbB-2 IC50 = 18.0 nM 7.75 Inhibition of rat Receptor protein-tyrosine kinase erbB2 11378364
Receptor tyrosine-protein kinase erbB-4 IC50 = 20.0 nM 7.7 Inhibition of erbB4 receptor 11378364
Receptor tyrosine-protein kinase erbB-2 IC50 = 70.0 nM 7.16 Inhibition of erbB2 overexpressing BT 474 cell proliferation 11378364
Receptor tyrosine-protein kinase erbB-2 IC50 = 97.0 nM 7.01 Inhibition of erbB2 overexpressing HB4a.e5.2 cell proliferation 11378364
Epidermal growth factor receptor IC50 = 210.0 nM 6.68 Inhibition of EGF receptor overexpressing HN5 cell proliferation 11378364
Receptor tyrosine-protein kinase erbB-2 IC50 = 390.0 nM 6.41 Inhibition of erbB2 overexpressing Calu3 cell proliferation 11378364
Serine hydroxymethyltransferase, mitochondrial IC50 = 2454.71 nM 5.61 Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli B... -
Dual specificity mitogen-activated protein kinase kinase; MEK1/2 IC50 = 9700.0 nM 5.01 Inhibition of MAPK kinase (MEK) 11378364
HB4a IC50 = 30000.0 nM 4.52 Inhibition of RAS overexpressing HB4a.R4.2 cell proliferation 11378364
RAF proto-oncogene serine/threonine-protein kinase IC50 = 49000.0 nM 4.31 Inhibition of Raf kinase 11378364
Potassium channel subfamily K member 9 IC50 = 50100.0 nM 4.3 Inhibition of human TASK3 expressed in HEK293 cells by Ti+ flux assay 31260312

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5303304 HEK-293T 7
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
11378364 10.1016/s0960-894x(01)00219-0 Mus musculus 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
11378364 10.1016/s0960-894x(01)00219-0 Canis familiaris 4
11378364 10.1016/s0960-894x(01)00219-0 Rattus norvegicus 4
11378364 10.1016/s0960-894x(01)00219-0 Receptor tyrosine-protein kinase erbB-2 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL5303304 Fibroblast 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Fyn 2
- 10.6019/CHEMBL1961873 Leukocyte tyrosine kinase receptor 2

Data from ChEMBL 36 via Core Engine