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Compound Detail

CHEMBL1964288

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c1ccc(Cn2cc(-c3ccc4[nH]nc(-c5cn(Cc6ccccc6)nn5)c4c3)nn2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1964288
Phase Preclinical
Structure Type MOL
InChI Key VUWOSKCPLJROAK-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
4.18
ALogP
7
HBA
1
HBD
90.1
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N8
MW 432.49
Aromatic Rings 6
Heavy Atoms 33
NP-Likeness -1.14

Activity Summary

Ki 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2
CHEMBL301
 Ki 8.3 8.3 5.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 7.8 7.8 15.8 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 7.3 7.275 50.1 2
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 Ki 7.0 7.0 100.0 1
Rho-associated protein kinase 2
CHEMBL2973
 Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 6.4 6.4 398.1 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
 Ki 5.4 5.4 3981.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2 Ki = 5.012 nM 8.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 55.6 nM 7.25 Inhibition Assay: 11 data point. Cdc7 kinase assays were carried out in 25 mM HE... -
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... -
Rho-associated protein kinase 2 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 4 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine