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Compound Detail

CHEMBL1986186

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CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1986186
Phase Preclinical
Structure Type MOL
InChI Key IQNOGQGSOHNMCL-UHFFFAOYSA-N
21
Targets
21
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
2.27
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19N3O2
MW 273.34
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -0.62

Activity Summary

Ki 21 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Death-associated protein kinase 3
CHEMBL2468
 Ki 7.1 7.1 79.4 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 7.1 7.1 79.4 1
Serine/threonine-protein kinase 17A
CHEMBL4525
 Ki 7.0 7.0 100.0 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.5 6.5 316.2 1
cAMP-dependent protein kinase catalytic subunit PRKX
CHEMBL5818
 Ki 6.4 6.4 398.1 1
Casein kinase I isoform gamma-1
CHEMBL2426
 Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 6.3 6.3 501.2 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
 Ki 6.3 6.3 501.2 1
Casein kinase I isoform gamma-3
CHEMBL5084
 Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 6.2 6.2 631.0 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 6.2 6.2 631.0 1
Casein kinase I isoform gamma-2
CHEMBL2543
 Ki 6.0 6.0 1000.0 1
Protein kinase C zeta type
CHEMBL3438
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
 Ki 5.7 5.7 1995.3 1
Dual specificity protein kinase CLK4
CHEMBL4203
 Ki 5.7 5.7 1995.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.3 5.3 5011.9 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase N2
CHEMBL3032
 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 2 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Death-associated protein kinase 3 Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 17A Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit PRKX Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP kinase-interacting serine/threonine-protein kinase 2 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C zeta type Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity protein kinase CLK4 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 2511.89 nM 5.6 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... -
Serine/threonine-protein kinase PLK1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine