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Compound Detail

CHEMBL1994526

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CC(N)C1CCC(C(=O)Nc2ccncc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1994526
Phase Preclinical
Structure Type MOL
InChI Key IYOZTVGMEWJPKR-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

247.3
MW (Da)
2.17
ALogP
3
HBA
2
HBD
68.0
PSA (Ų)
0.86
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H21N3O
MW 247.34
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.25

Activity Summary

Ki 20 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 1
CHEMBL3231
 Ki 8.7 8.7 2.0 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.1 7.1 79.4 1
Protein kinase C theta type
CHEMBL3920
 Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase N2
CHEMBL3032
 Ki 7.0 7.0 100.0 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 6.5 6.5 316.2 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 6.2 6.2 631.0 1
Ribosomal protein S6 kinase alpha-5
CHEMBL4237
 Ki 6.2 6.2 631.0 1
Protein kinase C delta type
CHEMBL2996
 Ki 6.1 6.1 794.3 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 6.1 6.1 794.3 1
cGMP-dependent protein kinase 2
CHEMBL2896
 Ki 6.0 6.0 1000.0 1
Leukocyte tyrosine kinase receptor
CHEMBL5627
 Ki 5.9 5.9 1258.9 1
Cyclin-dependent kinase 8
CHEMBL5719
 Ki 5.6 5.6 2511.9 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 Ki 5.5 5.5 3162.3 1
Cyclin-dependent kinase 5
CHEMBL4036
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase D3
CHEMBL2595
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
 Ki 5.4 5.4 3981.1 1
Cyclin-dependent kinase 1
CHEMBL308
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 5.2 5.2 6309.6 1
Cyclin-dependent kinase 2
CHEMBL301
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 1 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C theta type Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase N2 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-5 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cGMP-dependent protein kinase 2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leukocyte tyrosine kinase receptor Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Inhibitor of nuclear factor kappa-B kinase subunit alpha Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent 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 = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 320
- 10.6019/CHEMBL5724801 U2OS 320
- 10.6019/CHEMBL5724801 Fibroblast 320
- 10.6019/CHEMBL5303304 Fibroblast 3
- 10.6019/CHEMBL5303304 U2OS 2
- 10.6019/CHEMBL5303304 HEK-293T 2

Data from ChEMBL 36 via Core Engine