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Compound Detail

CHEMBL261777

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c1ccc(-c2ncc(-c3cc[nH]n3)s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL261777
Phase Preclinical
Structure Type MOL
InChI Key NRAHRUHGPGBWSI-UHFFFAOYSA-N
6
Targets
12
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

227.3
MW (Da)
3.20
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H9N3S
MW 227.29
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -1.82

Activity Summary

IC50 6 meas. best 7.68
EC50 4 meas. best 6.96
Kd 2 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hematopoietic prostaglandin D synthase
CHEMBL5879
 IC50 7.68 6.3725 21.0 4
Hematopoietic prostaglandin D synthase
CHEMBL5879
 Kd 7.29 6.905 51.0 2
Hematopoietic prostaglandin D synthase
CHEMBL5879
 EC50 6.96 6.96 110.0 1
Hematopoietic prostaglandin D synthase
CHEMBL3309049
 EC50 6.8 6.8 160.0 1
LAD2
CHEMBL4483253
 EC50 5.77 5.77 1700.0 1
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 5.63 5.63 2322.0 1
Mitochondrial import inner membrane translocase subunit TIM10
CHEMBL1741194
 IC50 5.41 5.41 3880.0 1
Mitochondrial import inner membrane translocase subunit TIM23
CHEMBL1741180
 IC50 5.22 5.22 5970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hematopoietic prostaglandin D synthase IC50 = 21.0 nM 7.68 Inhibition of glutathione-S-transferase activity of prostaglandin D2 synthase 18341273
Hematopoietic prostaglandin D synthase IC50 = 23.0 nM 7.64 Inhibition human HPGDS expressed in Escherichia coli assessed as reduction in GS... 25978964
Hematopoietic prostaglandin D synthase Kd = 51.0 nM 7.29 Binding affinity to human HPGDS expressed in Escherichia coli using 1-phenylpyra... 25978964
Hematopoietic prostaglandin D synthase EC50 = 110.0 nM 6.96 Inhibition HPGDS in human MEG01 cells assessed as reduction in PGD2 production i... 25978964
Hematopoietic prostaglandin D synthase EC50 = 160.0 nM 6.8 Inhibition of H-PGDH in mouse BMDM cells assessed as inhibition of LPS-stimulate... 20684598
Hematopoietic prostaglandin D synthase Kd = 300.0 nM 6.52 Binding affinity to human HPGDS expressed in Escherichia coli by isothermal titr... 25978964
Hematopoietic prostaglandin D synthase IC50 = 700.0 nM 6.16 Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immu... 20684598
LAD2 EC50 = 1700.0 nM 5.77 Inhibition of PMA/ionomycin-induced PDG2 synthesis in human LAD2 cells 18341273
Nuclear factor NF-kappa-B complex EC50 = 2322.0 nM 5.63 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
Mitochondrial import inner membrane translocase subunit TIM10 IC50 = 3880.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Mitochondrial import inner membrane translocase subunit TIM23 IC50 = 5970.0 nM 5.22 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors o... -
Hematopoietic prostaglandin D synthase IC50 = 97700.0 nM 4.01 Inhibition of human H-PGDS expressed in Escherichia coli BL21 DE2 by enzyme immu... 20684598

Literature References

PubMed DOI Target Context # Activities
20684598 10.1021/jm100194a Hematopoietic prostaglandin D synthase 7
25978964 10.1016/j.bmcl.2015.04.065 Hematopoietic prostaglandin D synthase 4
20684598 10.1021/jm100194a ADMET 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
18341273 10.1021/jm701509k Hematopoietic prostaglandin D synthase 1
18341273 10.1021/jm701509k LAD2 1
18341273 10.1021/jm701509k ADMET 1
20684598 10.1021/jm100194a Prostaglandin G/H synthase 2 1
20684598 10.1021/jm100194a Prostaglandin G/H synthase 1 1
25978964 10.1016/j.bmcl.2015.04.065 No relevant target 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
27685665 10.1021/acs.jmedchem.6b00927 Catechol O-methyltransferase 1

Data from ChEMBL 36 via Core Engine