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Compound Detail

CHEMBL2000271

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Cc1n[nH]c2ccc(-c3cncc(OCC(CN)Cc4ccccc4)c3)cc12

Basic Information

ChEMBL ID CHEMBL2000271
Phase Preclinical
Structure Type MOL
InChI Key GHPFQRTVUDXWCC-UHFFFAOYSA-N
48
Targets
48
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

372.5
MW (Da)
4.13
ALogP
4
HBA
2
HBD
76.8
PSA (Ų)
0.51
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 C23H24N4O
MW 372.47
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.66

Activity Summary

Ki 48 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Insulin-like growth factor 1 receptor
CHEMBL1957
Ki 9.0 9.0 1.0 1
Insulin receptor
CHEMBL1981
Ki 8.6 8.6 2.5 1
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
Ki 8.4 8.4 4.0 1
Rho-associated protein kinase 1
CHEMBL3231
Ki 8.2 8.2 6.3 1
Rho-associated protein kinase 2
CHEMBL2973
Ki 8.1 8.1 7.9 1
Serine/threonine-protein kinase pim-1
CHEMBL2147
Ki 8.0 8.0 10.0 1
Protein kinase C delta type
CHEMBL2996
Ki 7.8 7.8 15.8 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
Ki 7.7 7.7 19.9 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 7.6 7.6 25.1 1
Calcium/calmodulin-dependent protein kinase type 1
CHEMBL2493
Ki 7.5 7.5 31.6 1
RAC-alpha serine/threonine-protein kinase
CHEMBL4282
Ki 7.4 7.4 39.8 1
Protein kinase C gamma type
CHEMBL2938
Ki 7.3 7.3 50.1 1
RAC-gamma serine/threonine-protein kinase
CHEMBL4816
Ki 7.1 7.1 79.4 1
Casein kinase I isoform delta
CHEMBL2828
Ki 6.9 6.9 125.9 1
Aurora kinase B
CHEMBL2185
Ki 6.9 6.9 125.9 1
Cyclin-dependent kinase 5
CHEMBL4036
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase pim-2
CHEMBL4523
Ki 6.8 6.8 158.5 1
Cyclin-dependent kinase 2
CHEMBL301
Ki 6.8 6.8 158.5 1
LIM domain kinase 1
CHEMBL3836
Ki 6.7 6.7 199.5 1
Death-associated protein kinase 3
CHEMBL2468
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.6 6.6 251.2 1
Cyclin-dependent kinase 1
CHEMBL308
Ki 6.5 6.5 316.2 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 6.4 6.4 398.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 6.4 6.4 398.1 1
RAC-beta serine/threonine-protein kinase
CHEMBL2431
Ki 6.3 6.3 501.2 1
5'-AMP-activated protein kinase catalytic subunit alpha-1
CHEMBL4045
Ki 6.2 6.2 631.0 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.1 6.1 794.3 1
Glycogen synthase kinase-3 beta
CHEMBL262
Ki 6.1 6.1 794.3 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 6.1 6.1 794.3 1
Mitogen-activated protein kinase 8
CHEMBL2276
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.0 6.0 1000.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
Ki 6.0 6.0 1000.0 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 6.0 6.0 1000.0 1
Aurora kinase A
CHEMBL4722
Ki 6.0 6.0 1000.0 1
Mitogen-activated protein kinase 1
CHEMBL4040
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase PLK4
CHEMBL3788
Ki 5.9 5.9 1258.9 1
Serine/threonine-protein kinase Sgk2
CHEMBL5794
Ki 5.9 5.9 1258.9 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 5.7 5.7 1995.3 1
Inhibitor of nuclear factor kappa-B kinase subunit alpha
CHEMBL3476
Ki 5.6 5.6 2511.9 1
MAP kinase-activated protein kinase 2
CHEMBL2208
Ki 5.6 5.6 2511.9 1
Protein kinase C zeta type
CHEMBL3438
Ki 5.5 5.5 3162.3 1
Mitogen-activated protein kinase 9
CHEMBL4179
Ki 5.4 5.4 3981.1 1
Mitogen-activated protein kinase 12
CHEMBL4674
Ki 5.3 5.3 5011.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 5.3 5.3 5011.9 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 5.3 5.3 5011.9 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
Ki 5.2 5.2 6309.6 1
Mitogen-activated protein kinase 13
CHEMBL2939
Ki 5.2 5.2 6309.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Insulin-like growth factor 1 receptor Ki = 1.0 nM 9.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Insulin receptor Ki = 2.512 nM 8.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
cAMP-dependent protein kinase catalytic subunit alpha Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 1 Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Rho-associated protein kinase 2 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-1 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C delta type Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase Src Ki = 19.95 nM 7.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase MRCK alpha Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Calcium/calmodulin-dependent protein kinase type 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-alpha serine/threonine-protein kinase Ki = 39.81 nM 7.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein kinase C gamma type Ki = 50.12 nM 7.3 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
RAC-gamma serine/threonine-protein kinase Ki = 79.43 nM 7.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 5 Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Aurora kinase B Ki = 125.89 nM 6.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase pim-2 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Cyclin-dependent kinase 2 Ki = 158.49 nM 6.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
LIM domain kinase 1 Ki = 199.53 nM 6.7 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase 3 Ki = 251.19 nM 6.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine