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Compound Detail

CHEMBL1991577

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CC(Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1991577
Phase Preclinical
Structure Type MOL
InChI Key KBRJIBFRLFVYJL-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
2.80
ALogP
5
HBA
2
HBD
71.1
PSA (Ų)
0.83
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 C17H21N3O2
MW 299.37
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -0.58

Activity Summary

Ki 9 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Death-associated protein kinase 3
CHEMBL2468
 Ki 6.7 6.7 199.5 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 Ki 6.5 6.5 316.2 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.4 6.4 398.1 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 5.4 5.4 3981.1 1
Aurora kinase B
CHEMBL2185
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Death-associated protein kinase 3 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 398.11 nM 6.4 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... -
Serine/threonine-protein kinase MRCK alpha Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine