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Compound Detail

CHEMBL291233

OBIDOXIME CHLORIDE
🧪 Phase II
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🧪 Phase II
O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1.[Cl-].[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL291233
Name OBIDOXIME CHLORIDE
Phase Phase II
Structure Type MOL
InChI Key ZIFJVJZWVSPZLE-UHFFFAOYSA-N
Parent Compound CHEMBL451635
Active Moiety CHEMBL451635

Known Names

Chlorure d'obidoxime Cloruro de obidoxima NSC-757237 Obidoxime chloride
1
Targets
22
Activities
2
Assay Types
5
PK Parameters
20
Publications
4
Known Names

Molecular Properties

288.3
MW (Da)
0.51
ALogP
5
HBA
2
HBD
82.2
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Year 1971

Extended Properties

Molecular Formula C14H16Cl2N4O3
MW 359.21
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.11

Activity Summary

Kd 14 meas. best 4.67
IC50 8 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 Kd 4.67 4.41 21480.0 12

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.1583 hr Mus musculus
T1/2 0.2567 hr Rattus norvegicus
T1/2 0.4167 hr Cavia porcellus
T1/2 0.5383 hr Oryctolagus cuniculus
T1/2 0.665 hr Capra hircus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase Kd = 21480.0 nM 4.67 Binding affinity to sarin-inhibited hemoglobin free human erythrocyte ghost acet... 24721830
Acetylcholinesterase Kd = 21480.0 nM 4.67 Binding affinity to sarin-inhibited hemoglobin free erythrocyte ghost human AChE... 27450532
Acetylcholinesterase Kd = 21860.0 nM 4.66 Binding affinity to VX-inhibited hemoglobin free human erythrocyte ghost acetylc... 24721830
Acetylcholinesterase Kd = 21860.0 nM 4.66 Binding affinity to VX-inhibited hemoglobin free erythrocyte ghost human AChE us... 27450532
Acetylcholinesterase Kd = 27400.0 nM 4.56 Reactivation of VX inhibited human erythrocyte AChE using acetylthiocholine iodi... 29091431
Acetylcholinesterase Kd = 32000.0 nM 4.5 Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation... 25453812
Acetylcholinesterase Kd = 31300.0 nM 4.5 Reactivation of sarin inhibited human erythrocyte AChE using acetylthiocholine i... 29091431
Acetylcholinesterase Kd = 54000.0 nM 4.27 Binding affinity to VX-human AChE complex 23148598
Acetylcholinesterase Kd = 65000.0 nM 4.19 Binding affinity to paraoxon-human AChE complex 23148598
Acetylcholinesterase Kd = 66000.0 nM 4.18 Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociat... 25453812
Acetylcholinesterase Kd = 90000.0 nM 4.05 Reactivation of sarin-inhibited human acetylcholinesterase assessed as dissociat... 25453812
Acetylcholinesterase Kd = 97300.0 nM 4.01 Reactivation of tabun inhibited human erythrocyte AChE using acetylthiocholine i... 29091431

Literature References

PubMed DOI Target Context # Activities
25453812 10.1016/j.bmcl.2014.10.055 Acetylcholinesterase 16
29091431 10.1021/acs.jmedchem.7b01083 Acetylcholinesterase 14
35255209 10.1021/acs.jmedchem.1c01748 Acetylcholinesterase 13
21215642 10.1016/j.bmc.2010.12.021 Acetylcholinesterase 9
23148598 10.1021/jm3015519 Acetylcholinesterase 9
21703732 10.1016/j.ejmech.2011.05.064 Acetylcholinesterase 8
24721830 10.1016/j.bmc.2014.03.023 Acetylcholinesterase 7
27450532 10.1016/j.bmc.2016.07.005 Acetylcholinesterase 7
35526478 10.1016/j.ejmech.2022.114377 Cholinesterase 6
35526478 10.1016/j.ejmech.2022.114377 Acetylcholinesterase 6
24571195 10.1021/jm401650z Cholinesterase 5
17383875 10.1016/j.bmcl.2007.03.025 Acetylcholinesterase 4
18676153 10.1016/j.bmc.2008.07.036 Acetylcholinesterase 4
17924614 10.1021/jm070653r Acetylcholinesterase 4
17764957 10.1016/j.bmc.2007.08.002 Acetylcholinesterase 4
16934462 10.1016/j.bmcl.2006.08.011 Acetylcholinesterase 4
14505667 10.1016/s0960-894x(03)00751-0 Acetylcholinesterase 4
533877 10.1021/jm00197a006 Rattus norvegicus 4
3746817 10.1021/jm00159a021 Acetylcholinesterase 3
2913310 10.1021/jm00122a034 Acetylcholinesterase 3

Data from ChEMBL 36 via Core Engine