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Compound Detail

CHEMBL4062168

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COC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4062168
Phase Preclinical
Structure Type MOL
InChI Key WGWCRXQUBYJTRA-ZIADKAODSA-N
7
Targets
15
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
3.62
ALogP
7
HBA
2
HBD
94.2
PSA (Ų)
0.35
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 C31H33N5O4
MW 539.64
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.11

Activity Summary

Ki 12 meas. best 9.41
IC50 3 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Maternal embryonic leucine zipper kinase
CHEMBL4578
 Ki 9.41 9.41 0.4 2
Maternal embryonic leucine zipper kinase
CHEMBL4578
 IC50 8.52 8.1367 3.0 3
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Ki 8.15 8.15 7.0 2
AMP-activated protein kinase, AMPK
CHEMBL2096907
 Ki 8.04 8.04 9.2 1
Unchecked
CHEMBL612545
 Ki 8.04 8.04 9.2 1
NUAK family SNF1-like kinase 1
CHEMBL5784
 Ki 7.96 7.96 11.0 2
Calcium/calmodulin-dependent protein kinase kinase 2
CHEMBL5284
 Ki 7.51 7.51 31.0 2
Mitogen-activated protein kinase 1
CHEMBL4040
 Ki 5.52 5.52 3000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Maternal embryonic leucine zipper kinase Ki = 0.39 nM 9.41 Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... 28351607
Maternal embryonic leucine zipper kinase Ki = 0.39 nM 9.41 MELK Inhibitor Library Screening assay: MELK and its substrate, Bcl-G were both ... -
Maternal embryonic leucine zipper kinase IC50 = 3.0 nM 8.52 Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown ori... 28351607
Maternal embryonic leucine zipper kinase IC50 = 3.0 nM 8.52 Characterization of Hits and Compound 15 (MELK-In-1) Derivatives: The top 10 hit... -
Serine/threonine-protein kinase Chk1 Ki = 7.0 nM 8.15 Inhibition of full length recombinant human N-terminal His-tagged CHK1 expressed... 28351607
Serine/threonine-protein kinase Chk1 Ki = 7.0 nM 8.15 Selectivity Screening (CHK1): Candidates for inhibitor selectivity characterizat... -
AMP-activated protein kinase, AMPK Ki = 9.2 nM 8.04 Inhibition of AMPK (unknown origin) using SAMS peptide as substrate measured aft... 28351607
Unchecked Ki = 9.2 nM 8.04 Selectivity Screening (AMPK): Candidates for inhibitor selectivity characterizat... -
NUAK family SNF1-like kinase 1 Ki = 11.0 nM 7.96 Inhibition of full length recombinant human N-terminal GST-tagged NUAK1 expresse... 28351607
NUAK family SNF1-like kinase 1 Ki = 11.0 nM 7.96 Selectivity Screening (NUAK1): Candidates for inhibitor selectivity characteriza... -
Calcium/calmodulin-dependent protein kinase kinase 2 Ki = 31.0 nM 7.51 Inhibition of CAMKK2 (unknown origin) using NUAK2 peptide as substrate measured ... 28351607
Calcium/calmodulin-dependent protein kinase kinase 2 Ki = 31.0 nM 7.51 Selectivity Screening (CAMKK2): Candidates for inhibitor selectivity characteriz... -
Maternal embryonic leucine zipper kinase IC50 = 43.0 nM 7.37 Characterization of Hits and Compound 15 (MELK-In-1) Derivatives: The top 10 hit... -
Mitogen-activated protein kinase 1 Ki = 3000.0 nM 5.52 Inhibition of ERK2 (unknown origin) using Ets-1 as substrate measured after 30 m... 28351607
Mitogen-activated protein kinase 1 Ki = 3000.0 nM 5.52 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 3
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
28351607 10.1016/j.bmc.2017.03.018 HCC70 1
28351607 10.1016/j.bmc.2017.03.018 BT-549 1
28351607 10.1016/j.bmc.2017.03.018 SUM-159-PT 1
28351607 10.1016/j.bmc.2017.03.018 MCF-10A 1
28351607 10.1016/j.bmc.2017.03.018 NUAK family SNF1-like kinase 1 1

Data from ChEMBL 36 via Core Engine