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Compound Detail

CHEMBL1976420

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CCc1c(-c2ccc(C(C)(C)O)cc2)[nH]c2nccnc12

Basic Information

ChEMBL ID CHEMBL1976420
Phase Preclinical
Structure Type MOL
InChI Key TVLFEDKEAOXRCZ-UHFFFAOYSA-N
51
Targets
51
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

281.4
MW (Da)
3.41
ALogP
3
HBA
2
HBD
61.8
PSA (Ų)
0.77
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N3O
MW 281.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.21

Activity Summary

Ki 51 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Activin receptor type-1
CHEMBL5903
Ki 7.4 7.4 39.8 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 7.3 7.3 50.1 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
Ki 6.9 6.9 125.9 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 6.9 6.9 125.9 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 6.7 6.7 199.5 1
Cell division cycle 7-related protein kinase
CHEMBL5443
Ki 6.7 6.7 199.5 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.6 6.6 251.2 1
Tyrosine-protein kinase FRK
CHEMBL4223
Ki 6.6 6.6 251.2 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 6.6 6.6 251.2 1
Protein-tyrosine kinase 6
CHEMBL4601
Ki 6.5 6.5 316.2 1
Activated CDC42 kinase 1
CHEMBL4599
Ki 6.5 6.5 316.2 1
Mitogen-activated protein kinase kinase kinase kinase 2
CHEMBL5330
Ki 6.5 6.5 316.2 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 6.4 6.4 398.1 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.4 6.4 398.1 1
Tyrosine-protein kinase Blk
CHEMBL2250
Ki 6.3 6.3 501.2 1
Misshapen-like kinase 1
CHEMBL5518
Ki 6.3 6.3 501.2 1
Tyrosine-protein kinase JAK2
CHEMBL2971
Ki 6.2 6.2 631.0 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.2 6.2 631.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
Ki 6.2 6.2 631.0 1
Aurora kinase A
CHEMBL4722
Ki 6.1 6.1 794.3 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 6.1 6.1 794.3 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase 17A
CHEMBL4525
Ki 5.9 5.9 1258.9 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 5.9 5.9 1258.9 1
Phosphorylase b kinase gamma catalytic chain, liver/testis isoform
CHEMBL2349
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase Lck
CHEMBL258
Ki 5.9 5.9 1258.9 1
Tyrosine-protein kinase Fyn
CHEMBL1841
Ki 5.8 5.8 1584.9 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 5.8 5.8 1584.9 1
Cyclin-dependent kinase 8
CHEMBL5719
Ki 5.8 5.8 1584.9 1
Focal adhesion kinase 1
CHEMBL2695
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 5.8 5.8 1584.9 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 5.7 5.7 1995.3 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.7 5.7 1995.3 1
STE20-like serine/threonine-protein kinase
CHEMBL4202
Ki 5.7 5.7 1995.3 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.7 5.7 1995.3 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 5.7 5.7 1995.3 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 5.6 5.6 2511.9 1
Ephrin type-A receptor 2
CHEMBL2068
Ki 5.6 5.6 2511.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.6 5.6 2511.9 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 5.5 5.5 3162.3 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 5.4 5.4 3981.1 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 5.3 5.3 5011.9 1
Casein kinase I isoform delta
CHEMBL2828
Ki 5.2 5.2 6309.6 1
Calcium/calmodulin-dependent protein kinase type II subunit gamma
CHEMBL3829
Ki 5.2 5.2 6309.6 1
Serine/threonine-protein kinase BRSK1
CHEMBL5650
Ki 5.2 5.2 6309.6 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 5.1 5.1 7943.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Activin receptor type-1 Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase PLK4 Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Interleukin-1 receptor-associated kinase 1 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
3-phosphoinositide-dependent protein kinase 1 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cell division cycle 7-related protein kinase Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase FRK Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Activated CDC42 kinase 1 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 6 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 2 Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 316.23 nM 6.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 4 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 398.11 nM 6.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Misshapen-like kinase 1 Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Blk Ki = 501.19 nM 6.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase JAK2 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
MAP/microtubule affinity-regulating kinase 3 Ki = 630.96 nM 6.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine