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Compound Detail

CHEMBL4530401

MRL-SYKi-NC
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Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1cccc(C(F)(F)F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530401
Name MRL-SYKi-NC
Phase Preclinical
Structure Type MOL
InChI Key HUOXIXBCBFNFKF-VOIUYBSRSA-N
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

505.6
MW (Da)
6.37
ALogP
6
HBA
3
HBD
95.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26F3N3O3S
MW 505.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.46

Activity Summary

Ki 8 meas. best 6.11
IC50 2 meas. best 5.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 6.11 6.11 774.0 1
Unchecked
CHEMBL612545
 Ki 6.11 6.11 774.0 2
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.98 5.98 1047.1 3
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 5.33 5.33 4700.0 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 774.0 nM 6.11 GPCRScan assay: inhibition of GABA/PBR -
Unchecked Ki = 776.25 nM 6.11 GPCRScan assay: inhibition of GABA/PBR -
Gamma-aminobutyric acid receptor subunit alpha-1 Ki = 774.0 nM 6.11 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000704a GABRA1 -
5-hydroxytryptamine receptor 2B Ki = 1058.0 nM 5.98 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1047.13 nM 5.98 GPCRScan assay: inhibition of 5-HT2B -
5-hydroxytryptamine receptor 2B Ki = 1058.0 nM 5.98 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000704a HTR2B -
Tyrosine-protein kinase SYK IC50 = 4700.0 nM 5.33 Human SKY enzyme assay -
Tyrosine-protein kinase SYK IC50 = 4700.0 nM 5.33 Affinity Biochemical interaction (Enzymatic inhibition assay) EUB0000704a SYK -
Sodium-dependent dopamine transporter Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of DAT -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507285 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507285 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL4507285 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4507285 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4507285 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL5724696 U2OS 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4507285 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507285 5-hydroxytryptamine receptor 2B 3
- 10.6019/CHEMBL4507285 Sodium-dependent dopamine transporter 3
- 10.6019/CHEMBL4507285 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507285 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507285 Unchecked 3
- 10.6019/CHEMBL4507285 Ribosomal protein S6 kinase alpha-4 2

Data from ChEMBL 36 via Core Engine