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Compound Detail

CHEMBL1991138

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Nc1nccn2c(C3CC(CN4CCCC4)C3)nc(-c3cccc(OCc4ccccc4)c3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991138
Phase Preclinical
Structure Type MOL
InChI Key CQFVDHNTTRWVQD-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
5.15
ALogP
6
HBA
1
HBD
68.7
PSA (Ų)
0.42
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N5O
MW 453.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.82

Activity Summary

Ki 20 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin receptor
CHEMBL1981
 Ki 7.1 7.1 79.4 1
Insulin-like growth factor 1 receptor
CHEMBL1957
 Ki 7.0 7.0 100.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
 Ki 6.6 6.6 251.2 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.4 6.4 398.1 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Ki 6.2 6.2 631.0 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 Ki 6.2 6.2 631.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 Ki 6.1 6.1 794.3 1
NT-3 growth factor receptor
CHEMBL5608
 Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 Ki 6.0 6.0 1000.0 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 5.9 5.9 1258.9 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
 Ki 5.9 5.9 1258.9 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.6 5.6 2511.9 1
Aurora kinase B
CHEMBL2185
 Ki 5.6 5.6 2511.9 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 Ki 5.6 5.6 2511.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.5 5.5 3162.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
 Ki 5.4 5.4 3981.1 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin receptor Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 6 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
NT-3 growth factor receptor Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 2511.89 nM 5.6 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... -
Ribosomal protein S6 kinase beta-1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 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