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Compound Detail

CHEMBL4633566

DS-1971
🧪 Phase II
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🧪 Phase II
Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4633566
Name DS-1971
Phase Phase II
Structure Type MOL
InChI Key OJKONCJPCULNOW-DYVFJYSZSA-N

Known Names

Ds-1971 DS-1971A
10
Targets
20
Activities
2
Assay Types
30
PK Parameters
17
Publications
2
Known Names

Molecular Properties

465.9
MW (Da)
3.91
ALogP
7
HBA
1
HBD
99.0
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe

Extended Properties

Molecular Formula C20H21ClFN5O3S
MW 465.94
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.51

Activity Summary

IC50 19 meas. best 7.8
EC50 1 meas. best 7.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.8 7.755 16.0 8
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630765
 IC50 7.66 7.635 21.7 2
Sodium channel protein type 9 subunit alpha
CHEMBL4296
 IC50 7.64 7.64 22.8 1
Sodium channel protein type 9 subunit alpha/beta-1/beta-2
CHEMBL4630766
 IC50 7.58 7.3533 26.5 3
Mus musculus
CHEMBL375
 EC50 7.47 7.47 33.6 1
Sodium channel protein type 8 subunit alpha
CHEMBL5202
 IC50 6.32 6.32 475.0 1
Sodium channel protein type 2 subunit alpha
CHEMBL4187
 IC50 5.71 5.71 1960.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 5.31 5.31 4900.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 5.06 5.06 8700.0 1
Sodium channel protein type 5 subunit alpha/beta-1/beta-2
CHEMBL4630763
 IC50 4.03 4.03 93000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 959.84 ng.hr.mL-1 Macaca fascicularis
AUC 1504.99 ng.hr.mL-1 Canis lupus familiaris
AUC 47.99 ng.hr.mL-1 Rattus norvegicus
AUC 32.1 ng.hr.mL-1 Mus musculus
AUC 129.07 ng.hr.mL-1 Mus musculus
AUC 30705.45 ng.hr.mL-1 Mus musculus
AUC 652316.0 ng.hr.mL-1 Mus musculus
AUC 68027.24 ng.hr.mL-1 Macaca fascicularis
AUC 46594.0 ng.hr.mL-1 Macaca fascicularis
CL 6.55 mL.min-1.kg-1 Macaca fascicularis
CL 8.7 mL.min-1.kg-1 Canis lupus familiaris
CL 47.0 mL.min-1.kg-1 Rattus norvegicus
CL 78.7 mL.min-1.kg-1 Mus musculus
CL 45.3 mL.min-1.kg-1 Mus musculus
Cmax 1570.0 nM Macaca fascicularis
Cmax 1708.0 nM Canis lupus familiaris
Cmax 103.0 nM Rattus norvegicus
Cmax 105.0 nM Mus musculus
Cmax 464.0 nM Mus musculus
Cmax 9440.0 nM Mus musculus
Cmax 105000.0 nM Mus musculus
Cmax 28100.0 nM Macaca fascicularis
Cmax 22500.0 nM Macaca fascicularis
F 35.0 % Macaca fascicularis
F 77.0 % Canis lupus familiaris
F 16.0 % Rattus norvegicus
F 15.0 % Mus musculus
F 11.0 % Mus musculus
T1/2 0.2333 hr Homo sapiens
T1/2 0.04667 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 16.0 nM 7.8 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 16.0 nM 7.8 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 16.0 nM 7.8 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 17.0 nM 7.77 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 17.0 nM 7.77 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 20.0 nM 7.7 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Unchecked IC50 = 20.0 nM 7.7 Electrophysiological Assay: Current recording was obtained by an automated patch... -
Unchecked IC50 = 20.0 nM 7.7 Electrophysiological Assay: Current record was obtained by an automated patch cl... -
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 21.7 nM 7.66 Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha IC50 = 22.8 nM 7.64 Inhibition of human Nav1.7 expressed in CHO cells with -120 mV holding potential... 32392056
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 24.5 nM 7.61 Inhibition of human NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 26.5 nM 7.58 Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Mus musculus EC50 = 33.6 nM 7.47 Analgesic activity in po dosed Slc:ddY mouse model of partial spinal nerve ligat... 32392056
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 56.3 nM 7.25 Inhibition of mouse NaV1.7/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056
Sodium channel protein type 9 subunit alpha/beta-1/beta-2 IC50 = 59.4 nM 7.23 Inhibition of mouse Nav1.7/beta1/beta2 expressed in HEK293A cells with -120 mV h... 32392056
Sodium channel protein type 8 subunit alpha IC50 = 475.0 nM 6.32 Inhibition of human Nav1.6 expressed in CHO cells with -120 mV holding potential... 32392056
Sodium channel protein type 2 subunit alpha IC50 = 1960.0 nM 5.71 Inhibition of human Nav1.2 expressed in CHO cells with -120 mV holding potential... 32392056
Cytochrome P450 2C9 IC50 = 4900.0 nM 5.31 Inhibition of CYP2C9 (unknown origin) 32392056
Cytochrome P450 3A4 IC50 = 8700.0 nM 5.06 Inhibition of CYP3A4 (unknown origin) 32392056
Sodium channel protein type 5 subunit alpha/beta-1/beta-2 IC50 = 93000.0 nM 4.03 Inhibition of human NaV1.5/beta1/beta2 expressed in HEK293A cells by Ionworks hi... 32392056

Literature References

PubMed DOI Target Context # Activities
32392056 10.1021/acs.jmedchem.0c00259 ADMET 159
32392056 10.1021/acs.jmedchem.0c00259 Mus musculus 10
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 9 subunit alpha/beta-1/beta-2 7
32392056 10.1021/acs.jmedchem.0c00259 Voltage-gated inwardly rectifying potassium channel KCNH2 6
32392056 10.1021/acs.jmedchem.0c00259 No relevant target 6
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 5 subunit alpha/beta-1/beta-2 4
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 1 subunit alpha/beta-1/beta-2 4
32392056 10.1021/acs.jmedchem.0c00259 Cytochrome P450 2C9 3
32392056 10.1021/acs.jmedchem.0c00259 Cytochrome P450 3A4 3
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 9 subunit alpha 3
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 1 subunit alpha 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 2 subunit alpha 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 3 subunit alpha 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 4 subunit alpha/beta-1/beta-2 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 5 subunit alpha 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 8 subunit alpha 2
32392056 10.1021/acs.jmedchem.0c00259 Sodium channel protein type 10 subunit alpha 2

Data from ChEMBL 36 via Core Engine