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Compound Detail

CHEMBL1965910

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Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CCC(N2CCCC2)CC1

Basic Information

ChEMBL ID CHEMBL1965910
Phase Preclinical
Structure Type MOL
InChI Key ZHTVWJDQZBBZHV-UHFFFAOYSA-N
26
Targets
26
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
5.84
ALogP
6
HBA
1
HBD
69.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N5O
MW 467.62
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.63

Activity Summary

Ki 26 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 7.5 7.5 31.6 1
Insulin receptor
CHEMBL1981
Ki 6.9 6.9 125.9 1
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.4 6.4 398.1 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.4 6.4 398.1 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
Ki 6.1 6.1 794.3 1
LIM domain kinase 1
CHEMBL3836
Ki 6.1 6.1 794.3 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.9 5.9 1258.9 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 5.7 5.7 1995.3 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.7 5.7 1995.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.6 5.6 2511.9 1
Aurora kinase B
CHEMBL2185
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 Chk2
CHEMBL2527
Ki 5.5 5.5 3162.3 1
Aurora kinase A
CHEMBL4722
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 PAK 4
CHEMBL4482
Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.2 5.2 6309.6 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 5.2 5.2 6309.6 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-type tyrosine-protein kinase FLT3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin receptor Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin-like growth factor 1 receptor Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lyn Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 2511.89 nM 5.6 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 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... -
Aurora kinase A Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine