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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2219410
CHEMBL2219410
Compound Name RECILISIB SODIUM
ChEMBL Synonyms ON 01210. NA | RECILISIB SODIUM | Ex-RAD
Max Phase 0
Trade Names
Molecular Formula C16H12ClNaO4S

Additional synonyms for CHEMBL2219410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].[O-]C(=O)c1ccc(\C=C\S(=O)(=O)Cc2ccc(Cl)cc2)cc1
Standard InChI InChI=1S/C16H13ClO4S.Na/c17-15-7-3-13(4-8-15)11-22(20,21)10- ...
Download InChI
Standard InChI Key PRFBWBYKWZVQJF-RRABGKBLSA-M

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2219410

Molecule Features

CHEMBL2219410 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unknown

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL2219410. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL3259470 G-protein coupled receptor 183 Homo sapiens 1.000
CHEMBL4411 Prostaglandin E synthase 2 Homo sapiens 0.989
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.970
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.961
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.944
CHEMBL4102 Cyclooxygenase-2 Ovis aries 0.875
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.793
CHEMBL2026 Beta-lactamase AmpC Escherichia coli K-12 0.638
CHEMBL1287622 Lethal(3)malignant brain tumor-like protein 1 Homo sapiens 0.601
CHEMBL2219 Protein-tyrosine phosphatase LC-PTP Homo sapiens 0.490
CHEMBL2487 Beta amyloid A4 protein Homo sapiens 0.473
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.473
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.446
CHEMBL1293231 Nuclear receptor ROR-gamma Mus musculus 0.408
CHEMBL3771 Human herpes virus 5 capsid protein P40 Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5) 0.393
CHEMBL2392 DNA polymerase beta Homo sapiens 0.292
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.279
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.256
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.254
CHEMBL3710 Prostanoid EP3 receptor Homo sapiens 0.210



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL3259470 G-protein coupled receptor 183 Homo sapiens 0.998
CHEMBL6110 Thioredoxin glutathione reductase Schistosoma mansoni 0.989
CHEMBL335 Protein-tyrosine phosphatase 1B Homo sapiens 0.887
CHEMBL4411 Prostaglandin E synthase 2 Homo sapiens 0.812
CHEMBL1293299 Histone-lysine N-methyltransferase MLL Homo sapiens 0.801
CHEMBL3577 Aldehyde dehydrogenase 1A1 Homo sapiens 0.771
CHEMBL4361 Induced myeloid leukemia cell differentiation protein Mcl-1 Homo sapiens 0.765
CHEMBL1836 Prostanoid EP4 receptor Homo sapiens 0.753
CHEMBL1293267 G-protein coupled receptor 35 Homo sapiens 0.748
CHEMBL3025 Carbonic anhydrase VI Homo sapiens 0.730
CHEMBL1293224 Microtubule-associated protein tau Homo sapiens 0.729
CHEMBL1293255 15-hydroxyprostaglandin dehydrogenase [NAD+] Homo sapiens 0.669
CHEMBL2047 Bile acid receptor FXR Homo sapiens 0.658
CHEMBL3594 Carbonic anhydrase IX Homo sapiens 0.648
CHEMBL2392 DNA polymerase beta Homo sapiens 0.634
CHEMBL3471 Human immunodeficiency virus type 1 integrase Human immunodeficiency virus 1 0.598
CHEMBL1993 DNA (cytosine-5)-methyltransferase 1 Homo sapiens 0.580
CHEMBL3242 Carbonic anhydrase XII Homo sapiens 0.560
CHEMBL2326 Carbonic anhydrase VII Homo sapiens 0.510
CHEMBL3816 Cytosolic phospholipase A2 Homo sapiens 0.499

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
336.8 336.0223 3.62 5 71.44 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4 - 2.73 -.22 2 22 0.9

Structural Alerts

There are 4 structural alerts for CHEMBL2219410. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PRFBWBYKWZVQJF-RRABGKBLSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2219410



FDA SRS 1068SXU525
PubChem 23668369
PubChem: Thomson Pharma 26514852
SureChEMBL SCHEMBL1195545

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/PRFBWBYKWZVQJF-RRABGKBLSA-M spacer
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