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Compound Detail

CHEMBL398951

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N#Cc1ccc(-c2n[nH]c3c2Cc2ccc(OCCCCN4CCOCC4)cc2-3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL398951
Phase Preclinical
Structure Type MOL
InChI Key WUBHCQHBUVGGRX-UHFFFAOYSA-N
17
Targets
17
Activities
3
Assay Types
14
PK Parameters
3
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
3.41
ALogP
6
HBA
1
HBD
87.1
PSA (Ų)
0.47
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O2
MW 415.50
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.27

Activity Summary

Ki 15 meas. best 7.1
EC50 1 meas. best 4.68
IC50 1 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Chk1
CHEMBL4630
 IC50 9.12 9.12 0.8 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 Ki 7.1 7.1 79.4 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
 Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
 Ki 6.6 6.6 251.2 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
 Ki 6.5 6.5 316.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Ki 6.4 6.4 398.1 1
Aurora kinase B
CHEMBL2185
 Ki 6.3 6.3 501.2 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 Ki 6.2 6.2 631.0 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 Ki 6.1 6.1 794.3 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 6.1 6.1 794.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 Ki 6.0 6.0 1000.0 1
Platelet-derived growth factor receptor alpha
CHEMBL2007
 Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase receptor TYRO3
CHEMBL5314
 Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
 Ki 5.2 5.2 6309.6 1
HeLa
CHEMBL399
 EC50 4.68 4.68 21000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 10400.0 ng.hr.mL-1 Mus musculus
AUC 2100.0 ng.hr.mL-1 Mus musculus
AUC 3300.0 ng.hr.mL-1 Mus musculus
AUC 6000.0 ng.hr.mL-1 Mus musculus
AUC 5000.0 ng.hr.mL-1 Mus musculus
AUC 12000.0 ng.hr.mL-1 Mus musculus
AUC 25000.0 ng.hr.mL-1 Mus musculus
AUC 15000.0 ng.hr.mL-1 Mus musculus
AUC 32000.0 ng.hr.mL-1 Mus musculus
CL 56.67 mL.min-1.kg-1 Mus musculus
Cmax 770.0 nM Mus musculus
F 50.0 % Mus musculus
T1/2 1.4 hr Mus musculus
Vd 6.9 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Chk1 IC50 = 0.75 nM 9.12 Inhibition of recombinant CHK1 17768051
Maternal embryonic leucine zipper kinase Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit delta Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit gamma Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Platelet-derived growth factor receptor alpha Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase receptor TYRO3 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase BRSK1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
HeLa EC50 = 21000.0 nM 4.68 Antiproliferative activity against HeLa cells assessed as G2/M arrest by MTS ass... 17768051

Literature References

PubMed DOI Target Context # Activities
17768051 10.1016/j.bmcl.2007.07.069 Mus musculus 14
17768051 10.1016/j.bmcl.2007.07.069 Serine/threonine-protein kinase Chk1 1
17768051 10.1016/j.bmcl.2007.07.069 HeLa 1

Data from ChEMBL 36 via Core Engine