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Compound Detail

CHEMBL2003229

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CN(C)c1cc(-c2ccncc2)cc2[nH]nc(N)c12

Basic Information

ChEMBL ID CHEMBL2003229
Phase Preclinical
Structure Type MOL
InChI Key QRCXMLQLNQMAFC-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

253.3
MW (Da)
2.27
ALogP
4
HBA
2
HBD
70.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5
MW 253.31
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.86

Activity Summary

Ki 13 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.9 7.9 12.6 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 7.9 7.9 12.6 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.1 7.1 79.4 1
Cyclin-dependent kinase 9
CHEMBL3116
Ki 7.0 7.0 100.0 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.0 7.0 100.0 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 6.9 6.9 125.9 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 6.7 6.7 199.5 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 6.4 6.4 398.1 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.3 6.3 501.2 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.2 6.2 631.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.9 5.9 1258.9 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 5.3 5.3 5011.9 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 = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 12.59 nM 7.9 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... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 398.11 nM 6.4 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... -
Cyclin-dependent kinase 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine