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Compound Detail

CHEMBL422897

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CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1

Basic Information

ChEMBL ID CHEMBL422897
Phase Preclinical
Structure Type MOL
InChI Key BIIVYFLTOXDAOV-UHFFFAOYSA-N
49
Targets
62
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

401.9
MW (Da)
3.30
ALogP
6
HBA
3
HBD
94.1
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H20ClNO5
MW 401.85
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.84

Activity Summary

Ki 60 meas. best 9.2
IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
Ki 9.2 9.2 0.6 2
Cyclin-dependent kinase 8
CHEMBL5719
Ki 8.7 8.7 2.0 2
CDK9/cyclin T1
CHEMBL2111389
IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 7.6 7.6 25.1 2
Cyclin-dependent kinase 1
CHEMBL308
Ki 7.5 7.5 31.6 2
Cyclin-dependent kinase 2
CHEMBL301
Ki 7.4 7.4 39.8 2
Protein kinase C theta type
CHEMBL3920
Ki 7.1 7.1 79.4 1
Cyclin-dependent kinase 7
CHEMBL3055
Ki 7.0 7.0 100.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1B
CHEMBL5543
Ki 6.9 6.9 125.9 1
CDK2/Cyclin A2
CHEMBL3038469
IC50 6.77 6.77 170.0 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 6.6 6.6 251.2 1
Megakaryocyte-associated tyrosine-protein kinase
CHEMBL4175
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 6.4 6.4 398.1 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 6.3 6.3 501.2 1
SRSF protein kinase 1
CHEMBL4375
Ki 6.3 6.3 501.2 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 6.2 6.2 631.0 2
Leukocyte tyrosine kinase receptor
CHEMBL5627
Ki 6.2 6.2 631.0 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 6.2 6.2 631.0 2
Serine/threonine-protein kinase TAO1
CHEMBL5261
Ki 6.1 6.1 794.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.1 6.1 794.3 1
Tyrosine-protein kinase SYK
CHEMBL2599
Ki 6.1 6.1 794.3 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 6.1 6.1 794.3 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 6.0 6.0 1000.0 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 6.0 6.0 1000.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.0 6.0 1000.0 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 6.0 6.0 1000.0 2
Dual specificity protein kinase CLK4
CHEMBL4203
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase pim-3
CHEMBL5407
Ki 5.9 5.9 1258.9 1
Protein kinase C delta type
CHEMBL2996
Ki 5.9 5.9 1258.9 1
Ribosomal protein S6 kinase alpha-3
CHEMBL2345
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 5.9 5.9 1258.9 1
Protein-tyrosine kinase 2-beta
CHEMBL5469
Ki 5.8 5.8 1584.9 1
Activin receptor type-1
CHEMBL5903
Ki 5.7 5.7 1995.3 2
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 5.7 5.7 1995.3 2
Ephrin type-A receptor 2
CHEMBL2068
Ki 5.7 5.7 1995.3 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 5.6 5.6 2511.9 1
G protein-coupled receptor kinase 5
CHEMBL5678
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase TBK1
CHEMBL5408
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase 14
CHEMBL260
Ki 5.4 5.4 3981.1 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.3 5.3 5011.9 1
Calcium/calmodulin-dependent protein kinase type II subunit beta
CHEMBL4121
Ki 5.3 5.3 5011.9 2
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase N2
CHEMBL3032
Ki 5.3 5.3 5011.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 9 Ki = 0.631 nM 9.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 8 Ki = 1.995 nM 8.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
CDK9/cyclin T1 IC50 = 20.0 nM 7.7 Inhibition Assay: CDK-9/Cyclin T1 (5-20 mU diluted in 50 mM Tris pH 7.5, 0.1 mM ... -
Cyclin-dependent kinase 5 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C theta type Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 7 Ki = 100.0 nM 7.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1B Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
CDK2/Cyclin A2 IC50 = 170.0 nM 6.77 Inhibition Assay: CDK-2/cyclin A (5-20 mU diluted in 50 mM Hepes pH 7.5, 1 mM DT... -
Proto-oncogene tyrosine-protein kinase ROS Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase D3 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Megakaryocyte-associated tyrosine-protein kinase Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Glycogen synthase kinase-3 beta Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine