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Compound Detail

CHEMBL453904

SULFOBROMOPHTHALEIN SODIUM
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O=C1OC(c2ccc(O)c(S(=O)(=O)[O-])c2)(c2ccc(O)c(S(=O)(=O)[O-])c2)c2c(Br)c(Br)c(Br)c(Br)c21.[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL453904
Name SULFOBROMOPHTHALEIN SODIUM
Phase Preclinical
Structure Type MOL
InChI Key GHAFORRTMVIXHS-UHFFFAOYSA-L
Parent Compound CHEMBL574431
Active Moiety CHEMBL574431

Known Names

Bromosulfalein Bromsulphthalein Bromthalein Bsp sodium Hepartest Hepatestabrome Hepatosulfalein Sodium bromsulphalein Sodium bromsulphthalein Sulfobromophthalein sodium Sulfobromopthalein sodium Sulfobromphthalein sodium +2 more
6
Targets
9
Activities
2
Assay Types
0
PK Parameters
20
Publications
14
Known Names

Molecular Properties

794.0
MW (Da)
5.10
ALogP
8
HBA
4
HBD
175.5
PSA (Ų)
0.12
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C20H8Br4Na2O10S2
MW 838.00
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness 0.33

Activity Summary

Ki 7 meas. best 7.36
IC50 2 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 Ki 7.36 7.36 44.0 1
Solute carrier organic anion transporter family member 1B1
CHEMBL1697668
 IC50 7.3 7.3 50.0 1
Solute carrier organic anion transporter family member 1A1
CHEMBL1781859
 Ki 5.7 5.7 1980.0 1
ATP-binding cassette sub-family C member 2
CHEMBL2073676
 Ki 5.66 5.6 2180.0 2
Solute carrier organic anion transporter family member 2A1
CHEMBL2073680
 Ki 5.24 5.24 5800.0 1
Hepatic sodium/bile acid cotransporter
CHEMBL5287
 IC50 5.14 5.14 7300.0 1
Solute carrier organic anion transporter family member 1A3
CHEMBL2073707
 Ki 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier organic anion transporter family member 1B1 Ki = 44.0 nM 7.36 TP_TRANSPORTER: inhibition of E217betaG uptake in OATP-C-expressing HEK293 cells 10644574
Solute carrier organic anion transporter family member 1B1 IC50 = 50.0 nM 7.3 TP_TRANSPORTER: inhibition of Phalloidin uptake (Phalloidin: 1 uM) in OATP-C-exp... 14530907
Solute carrier organic anion transporter family member 1A1 Ki = 1980.0 nM 5.7 TP_TRANSPORTER: inhibition of Enalapril uptake in Oatp1-expressing HeLa cells 9794920
ATP-binding cassette sub-family C member 2 Ki = 2180.0 nM 5.66 TP_TRANSPORTER: inhibition of DNP-SG uptake in bile canalicular membrane vesicle... 15618649
ATP-binding cassette sub-family C member 2 Ki = 2870.0 nM 5.54 TP_TRANSPORTER: inhibition of SN-38 uptake in bile canalicular membrane vesicles... 15618649
Solute carrier organic anion transporter family member 2A1 Ki = 5800.0 nM 5.24 TP_TRANSPORTER: inhibition of PGF2alpha uptake in PGT-expressing HeLa cells 7754369
Hepatic sodium/bile acid cotransporter IC50 = 7300.0 nM 5.14 TP_TRANSPORTER: inhibition of Taurocholate uptake in NTCP-expressing HeLa cells 10565843
Solute carrier organic anion transporter family member 1A3 Ki = 21000.0 nM 4.68 TP_TRANSPORTER: inhibition of MTX uptake in OAT-K1-expressing MDCK cells 10869408

Literature References

PubMed DOI Target Context # Activities
21447733 10.1124/dmd.111.038075 ADMET 7
11134001 10.1074/jbc.m004968200 Solute carrier organic anion transporter family member 1B1 2
9632674 10.1074/jbc.273.26.16184 Solute carrier organic anion transporter family member 1A1 2
37252098 10.1039/d3md00078h Solute carrier organic anion transporter family member 2B1 2
22849615 10.1021/jm300385f Glutathione S-transferase A1 2
12906759 10.1211/0022357021440 Solute carrier organic anion transporter family member 1B1 2
10779507 10.1074/jbc.m001448200 Solute carrier organic anion transporter family member 1B3 2
15618649 10.2133/dmpk.17.23 ATP-binding cassette sub-family C member 2 2
20185316 10.1016/j.bmc.2010.01.068 NON-PROTEIN TARGET 1
20190787 10.1038/nrd3028 Solute carrier organic anion transporter family member 1B1 1
20185316 10.1016/j.bmc.2010.01.068 Cryptosporidium parvum 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania donovani 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania infantum 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania major 1
20185316 10.1016/j.bmc.2010.01.068 Leishmania mexicana 1
20185316 10.1016/j.bmc.2010.01.068 Pneumocystis carinii 1
20185316 10.1016/j.bmc.2010.01.068 Toxoplasma gondii 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma brucei brucei 1
20185316 10.1016/j.bmc.2010.01.068 Trypanosoma cruzi 1

Data from ChEMBL 36 via Core Engine