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Compound Detail

CHEMBL1968459

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CCCCNc1cc(-c2c[nH]c3ncccc23)ncn1

Basic Information

ChEMBL ID CHEMBL1968459
Phase Preclinical
Structure Type MOL
InChI Key YJBNTRQKJQHMTM-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

267.3
MW (Da)
3.23
ALogP
4
HBA
2
HBD
66.5
PSA (Ų)
0.70
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5
MW 267.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.15

Activity Summary

Ki 11 meas. best 8.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 8.2 8.2 6.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.8 7.8 15.8 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 7.7 7.7 19.9 1
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 7.7 7.7 19.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 7.3 7.3 50.1 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.7 6.7 199.5 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
Ki 6.7 6.7 199.5 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 6.0 6.0 1000.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 6.0 6.0 1000.0 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 = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 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 = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine