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Compound Detail

CHEMBL4238186

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O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)c1cnc(Oc2ccccc2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4238186
Phase Preclinical
Structure Type MOL
InChI Key NLSSUSRERAMBTA-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.60
ALogP
7
HBA
1
HBD
96.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29N5O4
MW 487.56
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.80

Activity Summary

IC50 5 meas. best 7.15
Kd 1 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Hematopoietic prostaglandin D synthase
CHEMBL5879
 Kd 9.43 9.43 0.4 1
Hematopoietic prostaglandin D synthase
CHEMBL5879
 IC50 7.15 6.834 71.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Hematopoietic prostaglandin D synthase Kd = 0.37 nM 9.43 Binding affinity to full length recombinant human N-terminal His6-tagged H-PGDS ... 30121213
Hematopoietic prostaglandin D synthase IC50 = 71.0 nM 7.15 Inhibition of recombinant human HPGDS expressed in Escherichia coli BL21 (DE3) m... 33603969
Hematopoietic prostaglandin D synthase IC50 = 83.0 nM 7.08 Inhibition of recombinant human HPGDS using [14C]-PGH2 as substrate preincubated... 33603969
Hematopoietic prostaglandin D synthase IC50 = 170.0 nM 6.77 Inhibition of H-PGDS (unknown origin) using fluorescent probe by competition bin... 34652145
Hematopoietic prostaglandin D synthase IC50 = 211.2 nM 6.67 Binding affinity to recombinant human H-PGDS incubated for 1 hrs by competitive ... 36561070
Hematopoietic prostaglandin D synthase IC50 = 320.0 nM 6.5 Binding affinity to recombinant human HPGDS expressed in Escherichia coli BL21 (... 33603969

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 12
33603969 10.1021/acsmedchemlett.0c00605 Hematopoietic prostaglandin D synthase 6
- 10.6019/CHEMBL5303304 HEK-293T 5
37018877 10.1016/j.bmc.2023.117259 ADMET 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
36561070 10.1039/d2md00284a Hematopoietic prostaglandin D synthase 2
37018877 10.1016/j.bmc.2023.117259 No relevant target 2
36561070 10.1039/d2md00284a Protein cereblon/Hematopoietic prostaglandin D synthase 1
- 10.6019/CHEMBL5308504 Bromodomain-containing protein 4 1
- 10.6019/CHEMBL5308504 Mitogen-activated protein kinase 1 1
- 10.6019/CHEMBL5308504 Glycogen synthase kinase-3 beta 1
- 10.6019/CHEMBL5308504 Cyclin-dependent kinase 2 1
- 10.6019/CHEMBL5308504 Casein kinase I isoform delta 1
- 10.6019/CHEMBL5303304 U2OS 1
30121213 10.1016/j.bmc.2018.08.014 Hematopoietic prostaglandin D synthase 1
34652145 10.1021/acs.jmedchem.1c01206 Unchecked 1
34652145 10.1021/acs.jmedchem.1c01206 Hematopoietic prostaglandin D synthase 1
33603969 10.1021/acsmedchemlett.0c00605 Protein cereblon/Hematopoietic prostaglandin D synthase 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine