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Compound Detail

CHEMBL4067978

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COc1cc2c(Nc3cc(Cl)c(OC)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4067978
Phase Preclinical
Structure Type MOL
InChI Key YCLIWTLPTXAGPQ-UHFFFAOYSA-N
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

530.5
MW (Da)
5.19
ALogP
8
HBA
1
HBD
82.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29Cl2N5O3
MW 530.46
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.26

Activity Summary

Kd 4 meas. best 8.33
IC50 3 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Wee1-like protein kinase 2
CHEMBL5095
 Kd 8.33 8.33 4.7 1
Wee1-like protein kinase
CHEMBL5491
 Kd 7.36 7.235 43.7 2
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 Kd 6.35 6.35 444.0 1
HEK-293T
CHEMBL3706568
 IC50 5.8 5.8 1600.0 1
MDA-MB-231
CHEMBL400
 IC50 5.75 5.75 1800.0 1
MM1.S
CHEMBL4296471
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Wee1-like protein kinase 2 Kd = 4.7 nM 8.33 Binding affinity to recombinant human N-terminal His6-tagged Wee2 kinase domain ... 28792760
Wee1-like protein kinase Kd = 43.7 nM 7.36 Binding affinity to recombinant human N-terminal His6-tagged Wee1 kinase domain ... 28792760
Wee1-like protein kinase Kd = 77.5 nM 7.11 Binding affinity to Wee1 (unknown origin) assessed as dissociation constant 32688199
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase Kd = 444.0 nM 6.35 Binding affinity to recombinant human N-terminal His6-tagged Myt1 kinase domain ... 28792760
HEK-293T IC50 = 1600.0 nM 5.8 Antiproliferative activity against HEK293T cells measured after 72 hrs by CellTi... 28792760
MDA-MB-231 IC50 = 1800.0 nM 5.75 Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... 28792760
MM1.S IC50 = 3900.0 nM 5.41 Antiproliferative activity against human MM1S cells measured after 72 hrs by Cel... 28792760

Literature References

PubMed DOI Target Context # Activities
28792760 10.1021/acs.jmedchem.7b00996 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 2
28792760 10.1021/acs.jmedchem.7b00996 Wee1-like protein kinase 2 2
28792760 10.1021/acs.jmedchem.7b00996 Wee1-like protein kinase 2
28792760 10.1021/acs.jmedchem.7b00996 HEK-293T 1
28792760 10.1021/acs.jmedchem.7b00996 MDA-MB-231 1
28792760 10.1021/acs.jmedchem.7b00996 MM1.S 1
32688199 10.1016/j.ejmech.2020.112524 Wee1-like protein kinase 1

Data from ChEMBL 36 via Core Engine