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Compound Detail

CHEMBL3612647

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CNS(=O)(=O)c1cccc(Nc2ncnc3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3612647
Phase Preclinical
Structure Type MOL
InChI Key OOBRVBGRWPCKGK-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
9
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
1.61
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H13N5O2S
MW 303.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.82

Activity Summary

IC50 6 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 7.3 7.3 50.0 2
Serine/threonine-protein kinase TNNI3K
CHEMBL5260
 IC50 7.1 7.1 80.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 68.0 mL.min-1.kg-1 Rattus norvegicus
F 34.0 % 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 = 50.0 nM 7.3 Inhibition of His6-tagged full length BRAF V600E mutant (2 to 766 residues) (unk... 26355916
Serine/threonine-protein kinase B-raf IC50 = 50.0 nM 7.3 Inhibition of full-length His6-tagged BRAF V600E mutant (2 to 766 residues) (unk... 27246618
Serine/threonine-protein kinase TNNI3K IC50 = 80.0 nM 7.1 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 26355916
Serine/threonine-protein kinase TNNI3K IC50 = 80.0 nM 7.1 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 27246618
Serine/threonine-protein kinase TNNI3K IC50 = 80.0 nM 7.1 Displacement of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}... 27933961
Serine/threonine-protein kinase TNNI3K IC50 = 80.0 nM 7.1 Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}am... 29561151

Literature References

PubMed DOI Target Context # Activities
26355916 10.1021/acs.jmedchem.5b00931 Rattus norvegicus 4
26355916 10.1021/acs.jmedchem.5b00931 Serine/threonine-protein kinase TNNI3K 1
26355916 10.1021/acs.jmedchem.5b00931 Serine/threonine-protein kinase B-raf 1
26355916 10.1021/acs.jmedchem.5b00931 No relevant target 1
27246618 10.1016/j.bmcl.2016.05.033 Serine/threonine-protein kinase TNNI3K 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
27933961 10.1021/acs.jmedchem.6b01342 Serine/threonine-protein kinase TNNI3K 1
29561151 10.1021/acs.jmedchem.8b00125 Serine/threonine-protein kinase TNNI3K 1

Data from ChEMBL 36 via Core Engine