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Compound Detail

CHEMBL3092995

JNJ-26489112
🧪 Phase II
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🧪 Phase II
NS(=O)(=O)NC[C@H]1COc2cc(Cl)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092995
Name JNJ-26489112
Phase Phase II
Structure Type MOL
InChI Key KXSAIQPPGSSNKX-ZETCQYMHSA-N

Known Names

Jnj-26489112
4
Targets
8
Activities
2
Assay Types
13
PK Parameters
19
Publications
1
Known Names
1
Indications

Molecular Properties

278.7
MW (Da)
0.27
ALogP
4
HBA
2
HBD
90.7
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Extended Properties

Molecular Formula C9H11ClN2O4S
MW 278.72
Aromatic Rings 1
Heavy Atoms 17
NP-Likeness -1.03

Indications

Epilepsy, Reflex

Activity Summary

IC50 6 meas. best 5.3
Ki 2 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 1
CHEMBL261
 Ki 5.66 5.66 2200.0 1
Carbonic anhydrase 2
CHEMBL205
 IC50 5.3 4.88 5000.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 5.06 5.06 8800.0 1
Carbonic anhydrase 1
CHEMBL261
 IC50 4.75 4.75 18000.0 1
Voltage-dependent N-type calcium channel subunit alpha-1B
CHEMBL5107
 IC50 4.47 4.315 34000.0 2
Sodium channel protein type 2 subunit alpha
CHEMBL3399
 IC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 212000.0 ng.hr.mL-1 Canis lupus familiaris
AUC 53200.0 ng.hr.mL-1 Rattus norvegicus
CL 1.6 mL.min-1.kg-1 Rattus norvegicus
CL 0.5 mL.min-1.kg-1 Canis lupus familiaris
Cmax 41260.05 nM Canis lupus familiaris
Cmax 32613.38 nM Rattus norvegicus
F 95.0 % Rattus norvegicus
F 83.0 % Canis lupus familiaris
T1/2 20.0 hr Canis lupus familiaris
T1/2 8.2 hr Rattus norvegicus
T1/2 1.667 hr Homo sapiens
Tmax 0.9167 hr Canis lupus familiaris
Tmax 0.8833 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 1 Ki = 2200.0 nM 5.66 Inhibition of carbonic anhydrase 1 (unknown origin) 24205976
Carbonic anhydrase 2 IC50 = 5000.0 nM 5.3 Inhibition of carbonic anhydrase 2 in human erythrocytes by CO2 hydration-based ... 24205976
Carbonic anhydrase 2 Ki = 8800.0 nM 5.06 Inhibition of human carbonic anhydrase 2 by CO2 hydration assay 24205976
Carbonic anhydrase 1 IC50 = 18000.0 nM 4.75 Inhibition of carbonic anhydrase 1 (unknown origin) 24205976
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 34000.0 nM 4.47 Inhibition of rat Cav2.2-mediated calcium flux expressed in HEK cells by FDSS as... 24205976
Carbonic anhydrase 2 IC50 = 35000.0 nM 4.46 Inhibition of human carbonic anhydrase 2 by CO2 hydration assay 24205976
Sodium channel protein type 2 subunit alpha IC50 = 36000.0 nM 4.44 Inhibition of rat Nav1.2 expressed in CHL1610 cells at -67 mV after 2 to 3 mins ... 24205976
Voltage-dependent N-type calcium channel subunit alpha-1B IC50 = 70000.0 nM 4.16 Inhibition of rat Cav2.2-mediated calcium flux expressed in HEK cells at 0.07 Hz... 24205976

Literature References

PubMed DOI Target Context # Activities
24205976 10.1021/jm400894u Rattus norvegicus 17
24205976 10.1021/jm400894u Mus musculus 13
24205976 10.1021/jm400894u Unchecked 8
24205976 10.1021/jm400894u Canis familiaris 7
24205976 10.1021/jm400894u Voltage-dependent N-type calcium channel subunit alpha-1B 5
24205976 10.1021/jm400894u Liver microsome 4
24205976 10.1021/jm400894u Sodium channel protein type 2 subunit alpha 3
24205976 10.1021/jm400894u Potassium voltage-gated channel subfamily KQT member 2 3
24205976 10.1021/jm400894u Carbonic anhydrase 2 3
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
24205976 10.1021/jm400894u Carbonic anhydrase 1 2
24205976 10.1021/jm400894u 5-hydroxytryptamine receptor 2C 1
24205976 10.1021/jm400894u Histamine H1 receptor 1
24205976 10.1021/jm400894u Cholecystokinin receptor type A 1
24205976 10.1021/jm400894u Kappa-type opioid receptor 1
24205976 10.1021/jm400894u Sodium-dependent dopamine transporter 1
24205976 10.1021/jm400894u Brain 1
24205976 10.1021/jm400894u Nucleic Acid 1
24205976 10.1021/jm400894u Plasma 1

Data from ChEMBL 36 via Core Engine