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Compound Detail

CHEMBL1996155

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CN1CCC1COc1cncc(CCc2ccncc2)c1

Basic Information

ChEMBL ID CHEMBL1996155
Phase Preclinical
Structure Type MOL
InChI Key CXZZKTFGTNQHGD-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

283.4
MW (Da)
2.34
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21N3O
MW 283.37
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.31

Activity Summary

Ki 16 meas. best 6.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Death-associated protein kinase 3
CHEMBL2468
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.4 6.4 398.1 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 6.2 6.2 631.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.1 6.1 794.3 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 5.9 5.9 1258.9 1
Protein kinase C gamma type
CHEMBL2938
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.8 5.8 1584.9 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.5 5.5 3162.3 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
Ki 5.5 5.5 3162.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 5.3 5.3 5011.9 1
LIM domain kinase 1
CHEMBL3836
Ki 5.3 5.3 5011.9 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 5.3 5.3 5011.9 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 5.2 5.2 6309.6 1
Protein kinase C delta type
CHEMBL2996
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Death-associated protein kinase 3 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C gamma type Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha 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... -
Serine/threonine-protein kinase PAK 1 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine