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Compound Detail

CHEMBL3613195

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CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3613195
Phase Preclinical
Structure Type MOL
InChI Key FRRDBCZMMUBGNF-UHFFFAOYSA-N
2
Targets
10
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
1.68
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H18N6O2S
MW 346.42
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.77

Activity Summary

IC50 10 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.22 8.22 6.0 3
Serine/threonine-protein kinase TNNI3K
CHEMBL5260
 IC50 7.3 7.3 50.0 7

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
F 100.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 6.0 nM 8.22 Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unk... 26355916
Serine/threonine-protein kinase B-raf IC50 = 6.0 nM 8.22 Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unk... 27246618
Serine/threonine-protein kinase B-raf IC50 = 6.0 nM 8.22 Inhibition of B-Raf (unknown origin) 34699203
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 26355916
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMS... 26355916
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 27246618
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Inhibition of human myc-tagged TNNI3K autophosphorylation overexpressed in HEKMS... 27246618
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 27933961
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Inhibition of TNNI3K (unknown origin) 34699203
Serine/threonine-protein kinase TNNI3K IC50 = 50.0 nM 7.3 Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction... 34699203

Literature References

PubMed DOI Target Context # Activities
26355916 10.1021/acs.jmedchem.5b00931 Rattus norvegicus 3
26355916 10.1021/acs.jmedchem.5b00931 Serine/threonine-protein kinase TNNI3K 2
26355916 10.1021/acs.jmedchem.5b00931 Serine/threonine-protein kinase B-raf 2
27246618 10.1016/j.bmcl.2016.05.033 Serine/threonine-protein kinase TNNI3K 2
34699203 10.1021/acs.jmedchem.1c00700 Serine/threonine-protein kinase TNNI3K 2
26355916 10.1021/acs.jmedchem.5b00931 No relevant target 1
26355916 10.1021/acs.jmedchem.5b00931 RAF proto-oncogene serine/threonine-protein kinase 1
27246618 10.1016/j.bmcl.2016.05.033 Serine/threonine-protein kinase B-raf 1
27246618 10.1016/j.bmcl.2016.05.033 Unchecked 1
27246618 10.1016/j.bmcl.2016.05.033 Rattus norvegicus 1
27933961 10.1021/acs.jmedchem.6b01342 Serine/threonine-protein kinase TNNI3K 1
34699203 10.1021/acs.jmedchem.1c00700 Serine/threonine-protein kinase B-raf 1
34699203 10.1021/acs.jmedchem.1c00700 Unchecked 1
34699203 10.1021/acs.jmedchem.1c00700 ADMET 1

Data from ChEMBL 36 via Core Engine