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Compound Detail

CHEMBL1682558

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Fc1ccc(-c2ncn(CCN3CCOCC3)c2-c2ccc3[nH]ncc3c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1682558
Phase Preclinical
Structure Type MOL
InChI Key RVPSPMYVDLPRIK-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.56
ALogP
5
HBA
1
HBD
59.0
PSA (Ų)
0.57
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 C22H22FN5O
MW 391.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.89

Activity Summary

Ki 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 7.77 7.585 17.0 2
Casein kinase I isoform delta
CHEMBL2828
 Ki 6.9 6.9 125.9 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 6.4 6.4 398.1 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
 Ki 5.9 5.9 1258.9 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 17.0 nM 7.77 Inhibition of EGFR 21288717
Epidermal growth factor receptor Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
STE20-like serine/threonine-protein kinase Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
21288717 10.1016/j.bmcl.2011.01.001 Aurora kinase B 1
21288717 10.1016/j.bmcl.2011.01.001 Epidermal growth factor receptor 1
21288717 10.1016/j.bmcl.2011.01.001 Glycogen synthase kinase-3 beta 1
21288717 10.1016/j.bmcl.2011.01.001 Tyrosine-protein kinase JAK2 1
21288717 10.1016/j.bmcl.2011.01.001 Vascular endothelial growth factor receptor 2 1
21288717 10.1016/j.bmcl.2011.01.001 Serine/threonine-protein kinase PAK 4 1
21288717 10.1016/j.bmcl.2011.01.001 Serine/threonine-protein kinase pim-1 1
21288717 10.1016/j.bmcl.2011.01.001 Rho-associated protein kinase 2 1

Data from ChEMBL 36 via Core Engine