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Compound Detail

CHEMBL1097

ACECAINIDE
🧪 Phase II
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🧪 Phase II
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097
Name ACECAINIDE
Phase Phase II
Structure Type MOL
InChI Key KEECCEWTUVWFCV-UHFFFAOYSA-N

Known Names

Acecainida Acecainide Acetylprocainamide Acetylprocainamide, n- N-acetyl procainamide(<30%) N-acetyl-procainamide N-acetylnovocainamide N-acetylprocainamide N-acetylprocaine amide
3
Targets
3
Activities
1
Assay Types
5
PK Parameters
20
Publications
9
Known Names

Molecular Properties

277.4
MW (Da)
1.72
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1977

Extended Properties

Molecular Formula C15H23N3O2
MW 277.37
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.70

Activity Summary

IC50 3 meas. best 5.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 2
CHEMBL1770032
 IC50 5.3 5.3 5000.0 1
Solute carrier family 22 member 1
CHEMBL2073670
 IC50 5.06 5.06 8800.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.0 4.0 100000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 4.0 mL.min-1.kg-1 Homo sapiens
CL 4.0 mL.min-1.kg-1 Homo sapiens
Fu 0.9 - Homo sapiens
MRT 7.9 hr Homo sapiens
T1/2 6.4 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 2 IC50 = 5000.0 nM 5.3 TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT2-expressing MDCK ce... 11758759
Solute carrier family 22 member 1 IC50 = 8800.0 nM 5.06 TP_TRANSPORTER: inhibition of TEA uptake (TEA: 50 uM) in OCT1-expressing MDCK ce... 11758759
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 100000.0 nM 4.0 Inhibitory concentration against IKr potassium channel 15324906

Literature References

PubMed DOI Target Context # Activities
- 10.5281/zenodo.13943903 ADMET 89
31158845 10.1038/s41586-019-1291-3 ADMET 57
2918518 10.1021/jm00123a033 Canis familiaris 13
3572962 10.1021/jm00388a001 Canis familiaris 4
18426954 10.1124/dmd.108.020479 ADMET 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
12089365 10.1097/01.asn.0000019413.78751.46 Solute carrier family 22 member 2 2
19445515 10.1021/jm900403j Homo sapiens 2
18426954 10.1124/dmd.108.020479 NON-PROTEIN TARGET 1
11758759 10.1023/a:1013070128668 Solute carrier family 22 member 1 1
- 10.6019/CHEMBL3301361 No relevant target 1
20829430 10.1093/toxsci/kfq269 Bile salt export pump 1
22961681 10.1124/dmd.112.047068 Bile salt export pump 1
23956101 10.1093/toxsci/kft176 Bile salt export pump 1
18788725 10.1021/jm8003152 Solute carrier family 22 member 1 1
23956101 10.1093/toxsci/kft176 ATP-binding cassette sub-family C member 3 1
15324906 10.1016/j.bmcl.2004.06.070 Voltage-gated inwardly rectifying potassium channel KCNH2 1
12873507 10.1016/s0960-894x(03)00535-3 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine