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Compound Detail

CHEMBL129542

JNJ-5207852
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c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129542
Name JNJ-5207852
Phase Preclinical
Structure Type MOL
InChI Key PTKHFRNHJULJKT-UHFFFAOYSA-N
4
Targets
42
Activities
3
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

316.5
MW (Da)
3.93
ALogP
3
HBA
0
HBD
15.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H32N2O
MW 316.49
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -1.14

Activity Summary

Ki 35 meas. best 10.22
Kd 5 meas. best 9.84
IC50 2 meas. best 9.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 10.22 9.2671 0.1 28
Histamine H3 receptor
CHEMBL264
 Kd 9.84 9.688 0.1 5
Histamine H3 receptor
CHEMBL4124
 Ki 9.34 9.0967 0.5 6
Histamine H3 receptor
CHEMBL264
 IC50 9.28 9.28 0.5 1
Sigma non-opioid intracellular receptor 1
CHEMBL4153
 Ki 5.93 5.93 1174.9 1
Acetylcholinesterase
CHEMBL220
 IC50 5.5 5.5 3200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1103.2 ng.hr.mL-1 Mus musculus
AUC 1037.7 ng.hr.mL-1 Mus musculus
T1/2 24.0 hr Homo sapiens
T1/2 15.0 hr Rattus norvegicus
Tmax 3.0 hr Mus musculus
Tmax 0.5 hr Mus musculus
Vd 100.0 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 0.06026 nM 10.22 Binding affinity in Nluc-hH3R assessed in HEK293 cells by NanoBRET binding assay 34309390
Histamine H3 receptor Ki = 0.1047 nM 9.98 Displacement of [3H]UR-MN259 from SP-FLAG tagged human histamine H3 receptor exp... 37974943
Histamine H3 receptor Kd = 0.1445 nM 9.84 Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-... 12930154
Histamine H3 receptor Kd = 0.1445 nM 9.84 Mean functional activity against human H3 receptor 15771465
Histamine H3 receptor Kd = 0.1445 nM 9.84 Antagonist activity at human histamine H3 receptor 17498953
Histamine H3 receptor Kd = 0.1445 nM 9.84 Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells as... 19577344
Histamine H3 receptor Ki = 0.2 nM 9.7 Antagonist potency against human H3 receptor in GTPgamma-S-Assay 15634025
Histamine H3 receptor Ki = 0.2089 nM 9.68 Displacement of [3H]UR-P1294 from human H3R receptor expressed in HEK293 cells b... 34309390
Histamine H3 receptor Ki = 0.2754 nM 9.56 Binding affinity to human H3R 33261900
Histamine H3 receptor Ki = 0.3 nM 9.52 Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 r... 37418295
Histamine H3 receptor Ki = 0.4 nM 9.4 Displacement of N-[3H]methylhistamine from human histamine H3 receptor expressed... 16300945
Histamine H3 receptor Ki = 0.4571 nM 9.34 In vitro binding affinity for rat Histamine H3 receptor by displacing N-[3H]-met... 12930154
Histamine H3 receptor IC50 = 0.53 nM 9.28 Inhibition of histamine H3 receptor 18249544
Histamine H3 receptor Ki = 0.5754 nM 9.24 Binding affinity to human recombinant histamine H3 receptor 22483590
Histamine H3 receptor Ki = 0.58 nM 9.24 Binding affinity to rat histamine H3 receptor 24745967
Histamine H3 receptor Ki = 0.58 nM 9.24 Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressed in... 19286376
Histamine H3 receptor Ki = 0.57 nM 9.24 Displacement of [3H]N-alpha-methylhistamine from human cloned histamine H3 recep... 18353639
Histamine H3 receptor Ki = 0.5754 nM 9.24 In vitro binding affinity for human Histamine H3 receptor by displacing N-[3H]-m... 12930154
Histamine H3 receptor Ki = 0.5754 nM 9.24 Binding affinity to human histamine H3 receptor 17498953
Histamine H3 receptor Ki = 0.6 nM 9.22 Inverse agonist activity at human histamine H3 receptor expressed in SK-N-MC cel... 21783360

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724801 HEK-293T 304
- 10.6019/CHEMBL5058577 Fibroblast 304
- 10.6019/CHEMBL5724801 Fibroblast 304
- 10.6019/CHEMBL5058577 U2OS 304
- 10.6019/CHEMBL5724801 U2OS 304
- 10.6019/CHEMBL5058577 HEK-293T 304
- 10.6019/CHEMBL5058564 Fibroblast 4
34309390 10.1021/acs.jmedchem.1c01089 Histamine H3 receptor 4
- 10.6019/CHEMBL5058564 U2OS 4
- 10.6019/CHEMBL4651402 SARS-CoV-2 4
22483590 10.1016/j.bmc.2012.03.024 Histamine H3 receptor 3
16300945 10.1016/j.bmcl.2005.11.003 Histamine H3 receptor 3
17498953 10.1016/j.bmcl.2007.04.056 Histamine H3 receptor 3
12930154 10.1021/jm030185v Histamine H3 receptor 3
24745967 10.1016/j.bmcl.2014.03.098 Histamine H3 receptor 3
18353639 10.1016/j.bmcl.2008.03.006 Histamine H1 receptor 2
18353639 10.1016/j.bmcl.2008.03.006 Histamine H3 receptor 2
18353639 10.1016/j.bmcl.2008.03.006 Histamine H2 receptor 2
18353639 10.1016/j.bmcl.2008.03.006 Histamine H4 receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2

Data from ChEMBL 36 via Core Engine