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Compound Detail

CHEMBL1972125

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Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1972125
Phase Preclinical
Structure Type MOL
InChI Key NSHLUNUGZXJUID-UHFFFAOYSA-N
18
Targets
18
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

462.6
MW (Da)
4.99
ALogP
5
HBA
3
HBD
107.0
PSA (Ų)
0.22
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26N4O2
MW 462.55
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.51

Activity Summary

Ki 18 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-2
CHEMBL4523
 Ki 8.4 8.4 4.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 5.9 5.9 1258.9 1
Dual specificity protein kinase CLK2
CHEMBL4225
 Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.8 5.8 1584.9 1
Protein kinase C delta type
CHEMBL2996
 Ki 5.8 5.8 1584.9 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 5.7 5.7 1995.3 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
 Ki 5.7 5.7 1995.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.7 5.7 1995.3 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 5.7 5.7 1995.3 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
 Ki 5.6 5.6 2511.9 1
Eukaryotic elongation factor 2 kinase
CHEMBL5026
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.5 5.5 3162.3 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 Ki 5.5 5.5 3162.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 3
CHEMBL4575
 Ki 5.4 5.4 3981.1 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.4 5.4 3981.1 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.3 5.3 5011.9 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-2 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit gamma Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit beta Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Eukaryotic elongation factor 2 kinase Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine