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Compound Detail

CHEMBL256835

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COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1

Basic Information

ChEMBL ID CHEMBL256835
Phase Preclinical
Structure Type MOL
InChI Key ZQUSFAUAYSEREK-UHFFFAOYSA-N
11
Targets
11
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.63
ALogP
6
HBA
1
HBD
73.1
PSA (Ų)
0.76
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 C20H21FN4O2
MW 368.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.84

Activity Summary

Ki 10 meas. best 7.6
IC50 1 meas. best 4.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
Ki 7.6 7.6 25.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 7.4 7.4 39.8 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 6.6 6.6 251.2 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.4 6.4 398.1 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 6.3 6.3 501.2 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 6.2 6.2 631.0 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.3 5.3 5011.9 1
RAF proto-oncogene serine/threonine-protein kinase
CHEMBL1906
IC50 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Lck Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAF proto-oncogene serine/threonine-protein kinase IC50 = 50000.0 nM 4.3 Inhibition of Raf1 kinase 18346893

Literature References

PubMed DOI Target Context # Activities
18346893 10.1016/j.bmcl.2008.02.068 RAF proto-oncogene serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine