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Compound Detail

CHEMBL1994361

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Nc1ccc(-c2cncc(OCC(N)Cc3c[nH]c4ccccc34)c2)cc1C(=O)c1ccccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1994361
Phase Preclinical
Structure Type MOL
InChI Key GBJPKZOWVNKHRB-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
5.13
ALogP
5
HBA
3
HBD
107.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H25FN4O2
MW 480.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -0.76

Activity Summary

Ki 15 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 8.0 8.0 10.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.7 6.7 199.5 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Ki 6.0 6.0 1000.0 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
 Ki 6.0 6.0 1000.0 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.8 5.8 1584.9 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
 Ki 5.8 5.8 1584.9 1
Protein kinase C delta type
CHEMBL2996
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase 3
CHEMBL4708
 Ki 5.7 5.7 1995.3 1
Casein kinase I isoform delta
CHEMBL2828
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
 Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.5 5.5 3162.3 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 5.4 5.4 3981.1 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 5.3 5.3 5011.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase pim-1 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Inhibitor of nuclear factor kappa-B kinase subunit alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 alpha Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
5'-AMP-activated protein kinase catalytic subunit alpha-1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase alpha-3 Ki = 6309.57 nM 5.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PAK 1 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