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Compound Detail

CHEMBL5200005

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Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C)c(C)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5200005
Phase Preclinical
Structure Type MOL
InChI Key YLWKYFSHDVCZRG-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
2
PK Parameters
12
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
2.04
ALogP
6
HBA
3
HBD
120.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H19N5O2
MW 325.37
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

IC50 4 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Myelin transcription factor 1
CHEMBL2331044
 IC50 8.54 8.54 2.9 1
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase
CHEMBL3984
 IC50 8.3 7.72 5.0 2
Wee1-like protein kinase
CHEMBL5491
 IC50 6.82 6.82 152.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 505.0 mL.min-1.kg-1 Rattus norvegicus
F 20.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Myelin transcription factor 1 IC50 = 2.9 nM 8.54 Inhibition of human recombinant MYT1 incubated for 60 mins in presence of tracer... 38146659
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 5.0 nM 8.3 Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubate... 35880755
Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase IC50 = 73.0 nM 7.14 Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplif... 35880755
Wee1-like protein kinase IC50 = 152.0 nM 6.82 Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins ... 38146659

Literature References

PubMed DOI Target Context # Activities
35880755 10.1021/acs.jmedchem.2c00552 ADMET 6
35880755 10.1021/acs.jmedchem.2c00552 Cytochrome P450 3A4 2
35880755 10.1021/acs.jmedchem.2c00552 Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase 2
35880755 10.1021/acs.jmedchem.2c00552 Cytochrome P450 2D6 1
35880755 10.1021/acs.jmedchem.2c00552 Cytochrome P450 2C9 1
35880755 10.1021/acs.jmedchem.2c00552 Unchecked 1
38146659 10.1021/acs.jmedchem.3c01476 Myelin transcription factor 1 1
38146659 10.1021/acs.jmedchem.3c01476 Wee1-like protein kinase 1
38146659 10.1021/acs.jmedchem.3c01476 Nuclear receptor subfamily 4 group A member 3 1
38146659 10.1021/acs.jmedchem.3c01476 Ephrin type-A receptor 2 1
38146659 10.1021/acs.jmedchem.3c01476 Epithelial discoidin domain-containing receptor 1 1
38146659 10.1021/acs.jmedchem.3c01476 Serine/threonine-protein kinase SIK1 1

Data from ChEMBL 36 via Core Engine