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Compound Detail

CHEMBL1921847

ATICAPRANT
🧪 Phase III
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🧪 Phase III
Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1921847
Name ATICAPRANT
Phase Phase III
Structure Type MOL
InChI Key ZHPMYDSXGRRERG-DEOSSOPVSA-N

Known Names

Aticaprant Cerc-501 Jnj-67953964 JNJ-67953964-AAA JSPA-0658 JSPA0658 LY-2456302 Ly2456302
3
Targets
7
Activities
1
Assay Types
28
PK Parameters
20
Publications
8
Known Names
4
Indications
1
Mechanisms

Molecular Properties

418.5
MW (Da)
5.67
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -caprant
USAN Year 2020

Extended Properties

Molecular Formula C26H27FN2O2
MW 418.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.10

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Kappa opioid receptor antagonist ANTAGONIST Kappa-type opioid receptor ✓ ✓

Indications

Depressive Disorder, Major Depressive Disorder, Treatment-Resistant Tobacco Use Disorder Anxiety

Activity Summary

Ki 7 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.22 9.1133 0.6 3
Mu-type opioid receptor
CHEMBL233
 Ki 7.79 7.715 16.4 2
Delta-type opioid receptor
CHEMBL236
 Ki 6.91 6.845 122.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 186.0 ng.hr.mL-1 Rattus norvegicus
AUC 466.0 ng.hr.mL-1 Rattus norvegicus
AUC 186.0 ng.hr.mL-1 Rattus norvegicus
AUC 466.0 ng.hr.mL-1 Rattus norvegicus
CL 89.3 mL.min-1.kg-1 Rattus norvegicus
CL 89.3 mL.min-1.kg-1 Rattus norvegicus
Cmax 798.07 nM Rattus norvegicus
Cmax 227.0 nM Rattus norvegicus
Cmax 798.07 nM Rattus norvegicus
Cmax 227.0 nM Rattus norvegicus
F 25.4 % Rattus norvegicus
F 25.0 % Rattus norvegicus
F 25.4 % Rattus norvegicus
F 25.0 % Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus
T1/2 1.8 hr Rattus norvegicus
T1/2 3.8 hr Rattus norvegicus
T1/2 21.0 hr Homo sapiens
Tmax - hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax - hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.597 nM 9.22 Binding affinity to human cloned KOR in presence of Na+/GDP 23360448
Kappa-type opioid receptor Ki = 0.8 nM 9.1 Antagonist activity at kappa opioid receptor (unknown origin) 25513968
Kappa-type opioid receptor Ki = 0.949 nM 9.02 Displacement of [3H]diprenorphine from human opioid kappa receptor expressed in ... 21958337
Mu-type opioid receptor Ki = 16.4 nM 7.79 Binding affinity to human cloned MOR in presence of Na+/GDP 23360448
Mu-type opioid receptor Ki = 22.7 nM 7.64 Displacement of [3H]diprenorphine from human opioid mu receptor expressed in CHO... 21958337
Delta-type opioid receptor Ki = 122.0 nM 6.91 Binding affinity to human cloned DOR in presence of Na+/GDP 23360448
Delta-type opioid receptor Ki = 166.0 nM 6.78 Displacement of [3H]diprenorphine from human opioid delta receptor expressed in ... 21958337

Literature References

PubMed DOI Target Context # Activities
29107424 10.1016/j.ejmech.2017.10.012 Rattus norvegicus 11
24690494 10.1016/j.bmcl.2014.03.040 Rattus norvegicus 11
36179400 10.1016/j.ejmech.2022.114785 ADMET 5
21958337 10.1021/jm200789r Unchecked 4
21958337 10.1021/jm200789r Mu-type opioid receptor 3
28237793 10.1016/j.ejmech.2017.02.029 Rattus norvegicus 3
21958337 10.1021/jm200789r Delta-type opioid receptor 3
21958337 10.1021/jm200789r Kappa-type opioid receptor 3
23360448 10.1021/jm301783x Delta-type opioid receptor 2
23360448 10.1021/jm301783x Mu-type opioid receptor 2
23360448 10.1021/jm301783x Kappa-type opioid receptor 2
25513968 10.1016/j.ejmech.2014.12.016 Unchecked 2
28740609 10.1021/acsmedchemlett.7b00115 Unchecked 2
23360448 10.1021/jm301783x Rattus norvegicus 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
24690494 10.1016/j.bmcl.2014.03.040 Unchecked 1
25513968 10.1016/j.ejmech.2014.12.016 Kappa-type opioid receptor 1
28740609 10.1021/acsmedchemlett.7b00115 Mu-type opioid receptor 1
28740609 10.1021/acsmedchemlett.7b00115 Delta-type opioid receptor 1
28740609 10.1021/acsmedchemlett.7b00115 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine