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Compound Detail

CHEMBL1969735

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CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(Cl)nccn23)n1

Basic Information

ChEMBL ID CHEMBL1969735
Phase Preclinical
Structure Type MOL
InChI Key ICDHVAJOGIGIOI-UHFFFAOYSA-N
13
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

426.9
MW (Da)
4.08
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.48
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 C21H20ClFN6O
MW 426.88
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

Ki 13 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Casein kinase I isoform delta
CHEMBL2828
Ki 7.5 7.5 31.6 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 5.9 5.9 1258.9 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.7 5.7 1995.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 5.3 5.3 5011.9 1
Casein kinase I isoform gamma-2
CHEMBL2543
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 5.2 5.2 6309.6 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.2 5.2 6309.6 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Casein kinase I isoform delta Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 9 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase 8 Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform alpha Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform gamma-2 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine