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Compound Detail

CHEMBL1487635

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Cc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1487635
Phase Preclinical
Structure Type MOL
InChI Key ZSMKPYXVUIWTCT-UHFFFAOYSA-N
11
Targets
20
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.34
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.81
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 C16H14N2O2S
MW 298.37
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.75

Activity Summary

IC50 14 meas. best 6.26
EC50 6 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sphingosine 1-phosphate receptor 4
CHEMBL3230
 IC50 6.26 6.23 550.2 2
Jurkat
CHEMBL397
 IC50 5.97 5.97 1060.0 1
Sphingosine 1-phosphate receptor 1
CHEMBL4333
 IC50 5.85 5.85 1418.0 1
Unchecked
CHEMBL612545
 IC50 5.73 5.695 1844.0 2
Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2
CHEMBL3885558
 IC50 5.66 5.66 2180.0 1
Unchecked
CHEMBL612545
 EC50 5.6 5.1883 2505.0 6
Kappa-type opioid receptor
CHEMBL237
 IC50 5.59 5.59 2570.0 1
Type-1 angiotensin II receptor
CHEMBL227
 IC50 5.43 5.43 3673.0 1
NCI-H1299
CHEMBL612255
 IC50 5.27 5.27 5350.0 1
A549
CHEMBL392
 IC50 5.12 5.12 7540.0 1
HEK293
CHEMBL614818
 IC50 4.74 4.495 18100.0 2
Ferroportin
CHEMBL3392948
 IC50 4.3 4.3 49900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sphingosine 1-phosphate receptor 4 IC50 = 550.2 nM 6.26 PUBCHEM_BIOASSAY: Late stage fluorescence dose response cell-based screening ass... -
Sphingosine 1-phosphate receptor 4 IC50 = 630.0 nM 6.2 PUBCHEM_BIOASSAY: Fluorescence dose response cell-based high throughput screenin... -
Jurkat IC50 = 1060.0 nM 5.97 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of both B-cell and T... -
Sphingosine 1-phosphate receptor 1 IC50 = 1418.0 nM 5.85 PUBCHEM_BIOASSAY: Fluorescence-based counterscreen assay for S1P4 antagonists: C... -
Unchecked IC50 = 1844.0 nM 5.73 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2 IC50 = 2180.0 nM 5.66 Inhibition of Cks1-Skp2 (unknown origin) interaction after 30 mins by ELISA 26463131
Unchecked IC50 = 2210.0 nM 5.66 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of B-cell and T-cell... -
Unchecked EC50 = 2505.0 nM 5.6 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Kappa-type opioid receptor IC50 = 2570.0 nM 5.59 PUBCHEM_BIOASSAY: uHTS identification of small molecule antagonists of the kappa... -
Unchecked EC50 = 2838.0 nM 5.55 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Type-1 angiotensin II receptor IC50 = 3673.0 nM 5.43 PUBCHEM_BIOASSAY: Dose Response screen for antagonists of Angiotensin II Recepto... -
Unchecked EC50 = 4410.0 nM 5.36 PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... -
NCI-H1299 IC50 = 5350.0 nM 5.27 Antiproliferative activity against human H1299 cells after 2 days 26463131
A549 IC50 = 7540.0 nM 5.12 Antiproliferative activity against human A549 cells after 2 days 26463131
Unchecked EC50 = 11498.0 nM 4.94 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 13742.0 nM 4.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 15190.0 nM 4.82 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
HEK293 IC50 = 18100.0 nM 4.74 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of both B-cell and T... -
Ferroportin IC50 = 49900.0 nM 4.3 Antagonist activity at C-terminal halo-tag fused human ferroportin expressed in ... -
HEK293 IC50 = 56800.0 nM 4.25 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -

Literature References

PubMed DOI Target Context # Activities
26463131 10.1016/j.bmcl.2015.09.067 Cyclin-dependent kinases regulatory subunit 1/S-phase kinase-associated protein 2 3
26463131 10.1016/j.bmcl.2015.09.067 A549 2
- 10.6019/CHEMBL4513161 Pseudomonas aeruginosa 2
26463131 10.1016/j.bmcl.2015.09.067 NON-PROTEIN TARGET 1
26463131 10.1016/j.bmcl.2015.09.067 NCI-H1299 1
29269215 10.1016/j.bmcl.2017.12.028 SUMO-activating enzyme 1
29269215 10.1016/j.bmcl.2017.12.028 Unchecked 1
- 10.6019/CHEMBL4513161 Candida albicans 1
- 10.6019/CHEMBL4513161 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513161 Escherichia coli 1
- 10.6019/CHEMBL4513161 Klebsiella pneumoniae 1
- 10.6019/CHEMBL4513161 Acinetobacter baumannii 1
- 10.6019/CHEMBL4513161 Staphylococcus aureus 1
- 10.6019/CHEMBL4513161 Erythrocyte 1
- 10.6019/CHEMBL4513161 HEK293 1

Data from ChEMBL 36 via Core Engine