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Compound Detail

CHEMBL129198

JNJ-7777120
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CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL129198
Name JNJ-7777120
Phase Preclinical
Structure Type MOL
InChI Key HUQJRYMLJBBEDO-UHFFFAOYSA-N
9
Targets
103
Activities
4
Assay Types
30
PK Parameters
20
Publications
0
Known Names

Molecular Properties

277.8
MW (Da)
2.21
ALogP
2
HBA
1
HBD
39.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16ClN3O
MW 277.76
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.70

Activity Summary

Ki 77 meas. best 8.62
IC50 11 meas. best 8.28
EC50 9 meas. best 8.62
Kd 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H4 receptor
CHEMBL4468
 Ki 8.62 8.4467 2.4 6
Histamine H4 receptor
CHEMBL5657
 EC50 8.62 7.36 2.4 2
Histamine H4 receptor
CHEMBL4468
 EC50 8.59 7.3633 2.6 3
Histamine H4 receptor
CHEMBL3759
 Ki 8.48 7.8658 3.3 53
Histamine H4 receptor
CHEMBL5657
 Ki 8.41 7.7467 3.9 3
Histamine H4 receptor
CHEMBL3759
 Kd 8.4 8.16 4.0 4
Histamine H4 receptor
CHEMBL3759
 IC50 8.28 7.283 5.3 10
Histamine H4 receptor
CHEMBL3759
 EC50 7.9 7.7667 12.6 3
Histamine H4 receptor
CHEMBL5657
 IC50 7.4 7.4 40.0 1
Unchecked
CHEMBL612545
 Ki 7.17 7.03 67.6 2
Histamine H1 receptor
CHEMBL3943
 Kd 6.11 5.955 776.2 2
Histamine H1 receptor
CHEMBL231
 Ki 6.01 5.17 977.2 2
Histamine H3 receptor
CHEMBL264
 EC50 6.0 6.0 1000.0 1
Histamine H4 receptor
CHEMBL1255160
 Ki 5.97 5.97 1071.5 1
Histamine H3 receptor
CHEMBL4124
 Ki 5.88 5.86 1318.3 2
Histamine H3 receptor
CHEMBL264
 Ki 5.7 5.4017 1995.3 6

Pharmacokinetic Data

Parameter Value Units Species
AUC 7.0 uM.h/L Rattus norvegicus
AUC 249.98 ng.hr.mL-1 Mus musculus
AUC 249.98 ng.hr.mL-1 Mus musculus
AUC 774.95 ng.hr.mL-1 Mus musculus
AUC 774.95 ng.hr.mL-1 Mus musculus
CL 210.0 mL.min-1.kg-1 Rattus norvegicus
CL 386.67 mL.min-1.kg-1 Mus musculus
CL 333.5 mL.min-1.kg-1 Mus musculus
CL 210.0 mL.min-1.kg-1 Rattus norvegicus
CL 386.67 mL.min-1.kg-1 Mus musculus
CL 968.0 mL.min-1.kg-1 Rattus norvegicus
CL 968000.0 mL.min-1.g-1 Rattus norvegicus
CL 19.25 mL.min-1.g-1 Homo sapiens
CL 128.0 mL.min-1.g-1 Mus musculus
CL 128.0 mL.min-1.g-1 Mus musculus
CL 128.0 mL.min-1.g-1 Mus musculus
CL 128.0 mL.min-1.g-1 Mus musculus
CL 6.5 mL.min-1.g-1 Homo sapiens
Cmax 1800.0 nM Rattus norvegicus
Cmax 2220.0 nM Mus musculus
Cmax 500.0 nM Mus musculus
Cmax 4104.26 nM Rattus norvegicus
Cmax 2016.13 nM Mus musculus
Cmax 792.05 nM Rattus norvegicus
Cmax 504.03 nM Mus musculus
F 22.0 % Rattus norvegicus
F 47.0 % Rattus norvegicus
F 24.1 % Rattus norvegicus
F 77.61 % Mus musculus
F 47.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H4 receptor EC50 = 2.399 nM 8.62 Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells ass... 18817367
Histamine H4 receptor Ki = 2.4 nM 8.62 Binding affinity of compound towards rat histamine H4 receptor 12954048
Histamine H4 receptor EC50 = 2.57 nM 8.59 Antagonist activity at rat histamine H4 receptor expressed in HEK293 cells asses... 18817367
Histamine H4 receptor Ki = 2.692 nM 8.57 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18811133
Histamine H4 receptor Ki = 2.692 nM 8.57 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18817367
Histamine H4 receptor Ki = 3.311 nM 8.48 Displacement of [3H]-histamine from human H4R expressed in HEK293T cells 21920751
Histamine H4 receptor Ki = 3.89 nM 8.41 Displacement of [3H]-histamine from mouse H4R expressed in HEK293T cells 21920751
Histamine H4 receptor Ki = 4.0 nM 8.4 Displacement of [3H]histamine from human histamine H4 receptor 21458260
Histamine H4 receptor Kd = 3.981 nM 8.4 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 23558237
Histamine H4 receptor Ki = 4.0 nM 8.4 Displacement of [3H]histamine from human H4 receptor expressed in HEK cell membr... 22153663
Histamine H4 receptor Ki = 4.0 nM 8.4 Binding affinity to human histamine H4 receptor 22189138
Histamine H4 receptor Ki = 4.0 nM 8.4 Antagonist activity at Homo sapiens (human) histamine H4 receptor -
Histamine H4 receptor Ki = 4.0 nM 8.4 Displacement of [3H]histamine from recombinant human histamine H4 receptor in SK... 16366610
Histamine H4 receptor Ki = 4.0 nM 8.4 Displacement of [3H]- histamine from the recombinant human histamine H4 receptor 12954048
Histamine H4 receptor Ki = 4.1 nM 8.39 Binding affinity to histamine H4 receptor (unknown origin) assessed as inhibitio... 36731273
Histamine H4 receptor Ki = 4.169 nM 8.38 Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK ... 19053770
Histamine H4 receptor Ki = 4.169 nM 8.38 Inhibition of UR-DEBa242 binding to human recombinant NLuc/GPCR-fused H4R expres... 32420741
Histamine H4 receptor Ki = 4.266 nM 8.37 Displacement of [3H]-histamine from rat H4R expressed in HEK293T cells 21920751
Histamine H4 receptor Ki = 4.5 nM 8.35 Binding affinity to human histamine H4 receptor 25993395
Histamine H4 receptor Ki = 4.677 nM 8.33 Displacement of [3H]histamine from rat histamine H4 receptor expressed in HEK293... 18983139

Literature References

PubMed DOI Target Context # Activities
18817367 10.1021/jm800670r Mus musculus 18
18811133 10.1021/jm8005959 Rattus norvegicus 16
21920751 10.1016/j.bmcl.2011.07.125 Histamine H4 receptor 14
32420741 10.1021/acs.jmedchem.0c00160 Histamine H4 receptor 12
18811133 10.1021/jm8005959 Mus musculus 11
18817367 10.1021/jm800670r Unchecked 9
18817367 10.1021/jm800670r Rattus norvegicus 8
18811133 10.1021/jm8005959 Histamine H4 receptor 8
27007611 10.1021/acs.jmedchem.6b00120 Histamine H4 receptor 7
30792106 10.1016/j.bmc.2019.02.020 Rattus norvegicus 6
18817367 10.1021/jm800670r Histamine H4 receptor 6
16366610 10.1021/jm0502081 Rattus norvegicus 5
22189138 10.1016/j.bmcl.2011.11.098 Rattus norvegicus 5
29579390 10.1021/acs.jmedchem.7b01855 ADMET 5
22189138 10.1016/j.bmcl.2011.11.098 Histamine H4 receptor 5
18983139 10.1021/jm8007618 Histamine H4 receptor 5
22153663 10.1016/j.bmcl.2011.10.104 Histamine H4 receptor 4
- 10.1007/s00044-004-0106-7 Histamine H4 receptor 4
21920751 10.1016/j.bmcl.2011.07.125 Unchecked 4
21920751 10.1016/j.bmcl.2011.07.125 Liver microsomes 4

Data from ChEMBL 36 via Core Engine