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Compound Detail

CHEMBL267678

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Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL267678
Phase Preclinical
Structure Type MOL
InChI Key QQGWEXFLMJGCAL-UHFFFAOYSA-N
3
Targets
13
Activities
1
Assay Types
4
PK Parameters
14
Publications
0
Known Names

Molecular Properties

300.4
MW (Da)
3.85
ALogP
4
HBA
1
HBD
56.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N2OS2
MW 300.41
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.51

Activity Summary

IC50 13 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
E-selectin
CHEMBL3890
 IC50 7.7 6.205 20.0 4
Intercellular adhesion molecule 1
CHEMBL3070
 IC50 7.6 5.908 25.0 5
Vascular cell adhesion protein 1
CHEMBL3735
 IC50 4.46 4.43 35000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 131.0 ng.hr.mL-1 Rattus norvegicus
Cmax 259.65 nM Rattus norvegicus
T1/2 1.0 hr Rattus norvegicus
Tmax 0.25 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
E-selectin IC50 = 20.0 nM 7.7 Inhibition of selectin E in human endothelial cells 11585452
E-selectin IC50 = 20.0 nM 7.7 In vitro potency against TNF alpha induced expression of Selectin E on human vas... 11300880
Intercellular adhesion molecule 1 IC50 = 25.0 nM 7.6 Inhibition of intercellular adhesion molecule-1 (ICAM1) in human endothelial cel... 11585452
Intercellular adhesion molecule 1 IC50 = 25.0 nM 7.6 In vitro potency against TNF alpha induced expression of intercellular adhesion ... 11300880
Intercellular adhesion molecule 1 IC50 = 10000.0 nM 5.0 In vitro inhibitory potency compared to IL1-beta induced Intercellular adhesion ... 11585452
E-selectin IC50 = 15000.0 nM 4.82 In vitro inhibitory potency compared to TNF-alpha induced Selectin E expression ... 11585452
Intercellular adhesion molecule 1 IC50 = 15000.0 nM 4.82 In vitro inhibitory potency compared to TNF-alpha induced Intercellular adhesion... 11585452
E-selectin IC50 = 25000.0 nM 4.6 In vitro inhibitory potency compared to IL1-beta induced Selectin E expression i... 11585452
Intercellular adhesion molecule 1 IC50 = 30000.0 nM 4.52 In vitro inhibitory potency compared to PMA induced Intercellular adhesion molec... 11585452
Vascular cell adhesion protein 1 IC50 = 35000.0 nM 4.46 In vitro inhibitory potency compared to IL1-beta induced VCAM-1 expression in hu... 11585452
Vascular cell adhesion protein 1 IC50 = 40000.0 nM 4.4 In vitro inhibitory potency compared to TNF-alpha induced VCAM-1 expression in h... 11585452

Literature References

PubMed DOI Target Context # Activities
11585452 10.1021/jm0101702 E-selectin 4
11585452 10.1021/jm0101702 Intercellular adhesion molecule 1 4
11585452 10.1021/jm0101702 Vascular cell adhesion protein 1 4
11300880 10.1021/jm000452m Rattus norvegicus 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
11585452 10.1021/jm0101702 ADMET 1
11300880 10.1021/jm000452m E-selectin 1
11300880 10.1021/jm000452m Intercellular adhesion molecule 1 1
11300880 10.1021/jm000452m Vascular cell adhesion protein 1 1
11300880 10.1021/jm000452m ADMET 1
11300880 10.1021/jm000452m No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine