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Compound Detail

CHEMBL4551344

A-1210227
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O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3-c3ccc(Cl)cc3)CC2)cc1Oc1cnc2[nH]ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4551344
Name A-1210227
Phase Preclinical
Structure Type MOL
InChI Key MIVWTBCJCNWAEJ-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

904.4
MW (Da)
8.88
ALogP
11
HBA
3
HBD
172.0
PSA (Ų)
0.07
QED
3
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C44H41ClF3N7O7S
MW 904.37
Aromatic Rings 6
Heavy Atoms 63
NP-Likeness -1.41

Activity Summary

Ki 10 meas. best 5.08
IC50 2 meas. best 6.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Apoptosis regulator Bcl-2
CHEMBL4860
 IC50 6.53 6.53 296.0 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.08 5.08 8317.6 3
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.01 5.01 9772.4 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 5.0 5.0 10000.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 5.0 5.0 10000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Apoptosis regulator Bcl-2 IC50 = 296.0 nM 6.53 Time-resolved fluorescence energy transfer (TR-FRET) with BCL2 -
Apoptosis regulator Bcl-2 IC50 = 296.0 nM 6.53 Affinity Biochemical interaction (TR-FRET assay) EUB0000746a BCL2 -
Sigma intracellular receptor 2 Ki = 8371.44 nM 5.08 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 8317.64 nM 5.08 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 8371.44 nM 5.08 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000746a TMEM97 -
Sodium-dependent dopamine transporter Ki = 9797.16 nM 5.01 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 9772.37 nM 5.01 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 9797.16 nM 5.01 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000746a SLC6A3 -
Alpha-1D adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha1D -
Alpha-1D adrenergic receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of Alpha1D -
D(3) dopamine receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of D3 -
D(3) dopamine receptor Ki = 10000.0 nM 5.0 GPCRScan assay: inhibition of D3 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4507310 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507310 Epidermal growth factor receptor 12
- 10.6019/CHEMBL4507310 Receptor-type tyrosine-protein kinase FLT3 11
- 10.6019/CHEMBL4507310 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4507310 Unchecked 9
- 10.6019/CHEMBL4507310 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 HEK-293T 5
- 10.6019/CHEMBL4507310 GABA-A receptor; anion channel 4
- 10.6019/CHEMBL4507310 Sodium-dependent dopamine transporter 4
- 10.6019/CHEMBL4507310 Proto-oncogene tyrosine-protein kinase receptor Ret 4
- 10.6019/CHEMBL4507310 D(3) dopamine receptor 3
- 10.6019/CHEMBL4507310 Sigma intracellular receptor 2 3
- 10.6019/CHEMBL4507310 Hepatocyte growth factor receptor 3
- 10.6019/CHEMBL4507310 ALK tyrosine kinase receptor 3
- 10.6019/CHEMBL4507310 Alpha-1D adrenergic receptor 3
- 10.6019/CHEMBL4507310 Muscarinic acetylcholine receptor M5 2
- 10.6019/CHEMBL4507310 Alpha-1A adrenergic receptor 2
- 10.6019/CHEMBL4507310 Delta-type opioid receptor 2

Data from ChEMBL 36 via Core Engine