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Compound Detail

CHEMBL3815093

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CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OC)c(OC)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3815093
Phase Preclinical
Structure Type MOL
InChI Key YUSROMRPOFFTMX-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.36
ALogP
8
HBA
2
HBD
105.7
PSA (Ų)
0.60
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 C19H23N5O4S
MW 417.49
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase TNNI3K
CHEMBL5260
 IC50 7.6 7.36 25.0 5
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 6.0 6.0 1000.0 2

Pharmacokinetic Data

Parameter Value Units Species
Cmax 311.38 nM Rattus norvegicus
Fu 0.202 - Rattus norvegicus
T1/2 3.6 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase TNNI3K IC50 = 25.0 nM 7.6 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 27246618
Serine/threonine-protein kinase TNNI3K IC50 = 25.0 nM 7.6 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 27933961
Serine/threonine-protein kinase TNNI3K IC50 = 25.0 nM 7.6 Inhibition of TNNI3K (unknown origin) 34699203
Serine/threonine-protein kinase TNNI3K IC50 = 100.0 nM 7.0 Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMS... 27246618
Serine/threonine-protein kinase TNNI3K IC50 = 100.0 nM 7.0 Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction... 34699203
Serine/threonine-protein kinase B-raf IC50 = 1000.0 nM 6.0 Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unk... 27246618
Serine/threonine-protein kinase B-raf IC50 = 1000.0 nM 6.0 Inhibition of B-Raf (unknown origin) 34699203

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303300 U2OS 304
- 10.6019/CHEMBL5303300 Fibroblast 304
- 10.6019/CHEMBL5303300 HEK-293T 304
- 10.6019/CHEMBL5303304 HEK-293T 8
- 10.6019/CHEMBL5303304 U2OS 8
- 10.6019/CHEMBL5303304 Fibroblast 6
27246618 10.1016/j.bmcl.2016.05.033 Unchecked 3
27246618 10.1016/j.bmcl.2016.05.033 Rattus norvegicus 3
27246618 10.1016/j.bmcl.2016.05.033 Serine/threonine-protein kinase B-raf 2
34699203 10.1021/acs.jmedchem.1c00700 Serine/threonine-protein kinase TNNI3K 2
27246618 10.1016/j.bmcl.2016.05.033 Cyclin-dependent kinase 5/CDK5 activator 1 2
27246618 10.1016/j.bmcl.2016.05.033 Tyrosine-protein kinase Lyn 2
27246618 10.1016/j.bmcl.2016.05.033 Serine/threonine-protein kinase TNNI3K 2
27246618 10.1016/j.bmcl.2016.05.033 cGMP-dependent protein kinase 1 2
27246618 10.1016/j.bmcl.2016.05.033 Ribosomal protein S6 kinase alpha-3 2
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
27246618 10.1016/j.bmcl.2016.05.033 NUAK family SNF1-like kinase 1 1
27246618 10.1016/j.bmcl.2016.05.033 Serine/threonine-protein kinase A-Raf 1
27246618 10.1016/j.bmcl.2016.05.033 RAC-gamma serine/threonine-protein kinase 1
27246618 10.1016/j.bmcl.2016.05.033 RAC-beta serine/threonine-protein kinase 1

Data from ChEMBL 36 via Core Engine