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Compound Detail

CHEMBL1968245

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NC(COc1cc(C=Cc2ccncc2)cnc1Cl)Cc1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1968245
Phase Preclinical
Structure Type MOL
InChI Key AQDWLHMFJHACCX-UHFFFAOYSA-N
16
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.9
MW (Da)
4.73
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21ClN4O
MW 404.90
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.39

Activity Summary

Ki 16 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rho-associated protein kinase 2
CHEMBL2973
 Ki 8.0 8.0 10.0 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Ki 7.3 7.3 50.1 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
 Ki 7.2 7.2 63.1 1
Rho-associated protein kinase 1
CHEMBL3231
 Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase Fyn
CHEMBL1841
 Ki 6.6 6.6 251.2 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Ki 6.4 6.4 398.1 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
 Ki 6.1 6.1 794.3 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
 Ki 6.1 6.1 794.3 1
LIM domain kinase 1
CHEMBL3836
 Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
 Ki 5.9 5.9 1258.9 1
Protein kinase C delta type
CHEMBL2996
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase D2
CHEMBL4900
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
 Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 5.4 5.4 3981.1 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
 Ki 5.3 5.3 5011.9 1
Aurora kinase B
CHEMBL2185
 Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rho-associated protein kinase 2 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Fyn Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-beta serine/threonine-protein kinase Ki = 794.33 nM 6.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Ribosomal protein S6 kinase beta-1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D2 Ki = 1995.26 nM 5.7 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 pim-1 Ki = 2511.89 nM 5.6 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... -
Ribosomal protein S6 kinase alpha-3 Ki = 5011.87 nM 5.3 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... -

Data from ChEMBL 36 via Core Engine