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Compound Detail

CHEMBL4089284

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CN1CCN(CC(=O)N(C)c2ccc(N/C(=C3\C(=O)Nc4ccc(C(=O)O)cc43)c3ccccc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4089284
Phase Preclinical
Structure Type MOL
InChI Key NOMBUNHXDWBICV-DQSJHHFOSA-N
7
Targets
14
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
3.53
ALogP
6
HBA
3
HBD
105.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31N5O4
MW 525.61
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.06

Activity Summary

Ki 12 meas. best 9.17
IC50 2 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Maternal embryonic leucine zipper kinase
CHEMBL4578
 Ki 9.17 9.17 0.7 2
AMP-activated protein kinase, AMPK
CHEMBL2096907
 Ki 8.31 8.31 4.9 1
Unchecked
CHEMBL612545
 Ki 8.31 8.31 4.9 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
 IC50 8.28 8.28 5.2 2
NUAK family SNF1-like kinase 1
CHEMBL5784
 Ki 8.07 8.07 8.6 2
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 7.09 7.09 81.0 2
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 Ki 7.07 7.07 85.0 2
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 4.72 4.72 19000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Maternal embryonic leucine zipper kinase Ki = 0.68 nM 9.17 Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... 28351607
Maternal embryonic leucine zipper kinase Ki = 0.68 nM 9.17 MELK Inhibitor Library Screening assay: MELK and its substrate, Bcl-G were both ... -
AMP-activated protein kinase, AMPK Ki = 4.9 nM 8.31 Inhibition of AMPK (unknown origin) using SAMS peptide as substrate measured aft... 28351607
Unchecked Ki = 4.9 nM 8.31 Selectivity Screening (AMPK): Candidates for inhibitor selectivity characterizat... -
Maternal embryonic leucine zipper kinase IC50 = 5.2 nM 8.28 Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... 28351607
Maternal embryonic leucine zipper kinase IC50 = 5.2 nM 8.28 Characterization of Hits and Compound 15 (MELK-In-1) Derivatives: The top 10 hit... -
NUAK family SNF1-like kinase 1 Ki = 8.6 nM 8.07 Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expresse... 28351607
NUAK family SNF1-like kinase 1 Ki = 8.6 nM 8.07 Selectivity Screening (NUAK1): Candidates for inhibitor selectivity characteriza... -
Serine/threonine-protein kinase Chk1 Ki = 81.0 nM 7.09 Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed... 28351607
Serine/threonine-protein kinase Chk1 Ki = 81.0 nM 7.09 Selectivity Screening (CHK1): Candidates for inhibitor selectivity characterizat... -
Calcium/calmodulin-dependent protein kinase kinase 2 Ki = 85.0 nM 7.07 Inhibition of CAMKK2 (unknown origin) using NUAK2 peptide as substrate measured ... 28351607
Calcium/calmodulin-dependent protein kinase kinase 2 Ki = 85.0 nM 7.07 Selectivity Screening (CAMKK2): Candidates for inhibitor selectivity characteriz... -
Mitogen-activated protein kinase 1 Ki = 19000.0 nM 4.72 Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 m... 28351607
Mitogen-activated protein kinase 1 Ki = 19000.0 nM 4.72 Selectivity Screening (ERK2): Candidates for inhibitor selectivity characterizat... -

Literature References

PubMed DOI Target Context # Activities
28351607 10.1016/j.bmc.2017.03.018 Unchecked 5
28351607 10.1016/j.bmc.2017.03.018 Maternal embryonic leucine zipper kinase 2
28351607 10.1016/j.bmc.2017.03.018 NUAK family SNF1-like kinase 1 1
28351607 10.1016/j.bmc.2017.03.018 Mitogen-activated protein kinase 1 1
28351607 10.1016/j.bmc.2017.03.018 Serine/threonine-protein kinase Chk1 1
28351607 10.1016/j.bmc.2017.03.018 Calcium/calmodulin-dependent protein kinase kinase 2 1
28351607 10.1016/j.bmc.2017.03.018 AMP-activated protein kinase, AMPK 1

Data from ChEMBL 36 via Core Engine