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Compound Detail

CHEMBL1985654

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COCCN(CCOC)c1cc(-c2c[nH]c3ncccc23)cc(Cl)n1

Basic Information

ChEMBL ID CHEMBL1985654
Phase Preclinical
Structure Type MOL
InChI Key MNEBTNXXCJJUOW-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

360.9
MW (Da)
3.38
ALogP
5
HBA
1
HBD
63.3
PSA (Ų)
0.62
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 C18H21ClN4O2
MW 360.85
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.06

Activity Summary

Ki 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 8.0 8.0 10.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 8.0 8.0 10.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.7 7.7 19.9 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.4 7.4 39.8 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.6 6.6 251.2 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.3 6.3 501.2 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.9 5.9 1258.9 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 5.7 5.7 1995.3 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cell division cycle 7-related protein kinase Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine