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Compound Detail

CHEMBL2001646

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Cc1ccccc1-c1cccc2c1c(Nc1ccccc1)c(C(=O)O)n2CCCOc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2001646
Phase Preclinical
Structure Type MOL
InChI Key IQIZCJIVSBDLES-UHFFFAOYSA-N
20
Targets
20
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

526.6
MW (Da)
8.68
ALogP
4
HBA
2
HBD
63.5
PSA (Ų)
0.19
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C35H30N2O3
MW 526.64
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.67

Activity Summary

Ki 20 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase SYK
CHEMBL2599
 Ki 6.0 6.0 1000.0 1
Homeodomain-interacting protein kinase 2
CHEMBL4576
 Ki 5.9 5.9 1258.9 1
Cell division cycle 7-related protein kinase
CHEMBL5443
 Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
 Ki 5.8 5.8 1584.9 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
 Ki 5.8 5.8 1584.9 1
Misshapen-like kinase 1
CHEMBL5518
 Ki 5.8 5.8 1584.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase PLK3
CHEMBL4897
 Ki 5.7 5.7 1995.3 1
Serine/threonine-protein kinase PLK1
CHEMBL3024
 Ki 5.6 5.6 2511.9 1
SRSF protein kinase 1
CHEMBL4375
 Ki 5.6 5.6 2511.9 1
Homeodomain-interacting protein kinase 4
CHEMBL1075167
 Ki 5.5 5.5 3162.3 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
 Ki 5.5 5.5 3162.3 1
Aurora kinase B
CHEMBL2185
 Ki 5.4 5.4 3981.1 1
Lymphokine-activated killer T-cell-originated protein kinase
CHEMBL4896
 Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
 Ki 5.4 5.4 3981.1 1
Serine/threonine-protein kinase Nek4
CHEMBL5819
 Ki 5.3 5.3 5011.9 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Ki 5.3 5.3 5011.9 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
 Ki 5.1 5.1 7943.3 1
Serine/threonine-protein kinase TAO1
CHEMBL5261
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase SYK Ki = 1000.0 nM 6.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 2 Ki = 1258.93 nM 5.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type II subunit beta Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MARK2 Ki = 1584.89 nM 5.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK3 Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 1995.26 nM 5.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
SRSF protein kinase 1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK1 Ki = 2511.89 nM 5.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Homeodomain-interacting protein kinase 4 Ki = 3162.28 nM 5.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Lymphokine-activated killer T-cell-originated protein kinase Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 3981.07 nM 5.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase 20 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Nek4 Ki = 5011.87 nM 5.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 7943.28 nM 5.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase TAO1 Ki = 10000.0 nM 5.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine