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Compound Detail

CHEMBL4216263

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CCn1cncc1-c1c[nH]c2ccc(I)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216263
Phase Preclinical
Structure Type MOL
InChI Key JLCILCCDUVFIRF-UHFFFAOYSA-N
4
Targets
9
Activities
1
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

337.2
MW (Da)
3.66
ALogP
2
HBA
1
HBD
33.6
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12IN3
MW 337.16
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.08

Activity Summary

Ki 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.22 8.22 6.0 3
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 5.98 5.98 1047.0 2
5-hydroxytryptamine receptor 6
CHEMBL3371
 Ki 5.78 5.78 1660.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.32 5.315 4847.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 6.3 mL.min-1.kg-1 Homo sapiens
Cmax 2723.0 ng/g Mus musculus
T1/2 1.5 hr Mus musculus
Tmax 0.25 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 44.6 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 6.0 nM 8.22 Displacement of [3H]5-CT from human 5-HT7b receptor expressed in HEK293 cell mem... 29767995
5-hydroxytryptamine receptor 7 Ki = 6.0 nM 8.22 Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK... 30568756
5-hydroxytryptamine receptor 7 Ki = 6.0 nM 8.22 Displacement of [3H]-5-CT from human recombinant 5-HT7B receptor expressed in HE... 30904783
5-hydroxytryptamine receptor 1A Ki = 1053.0 nM 5.98 Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i... 30568756
5-hydroxytryptamine receptor 1A Ki = 1047.0 nM 5.98 Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ... 30904783
5-hydroxytryptamine receptor 6 Ki = 1673.0 nM 5.78 Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK29... 30568756
5-hydroxytryptamine receptor 6 Ki = 1660.0 nM 5.78 Displacement of [3H] LSD from human recombinant 5-HT6 receptor expressed in HEK2... 30904783
D(2) dopamine receptor Ki = 4847.0 nM 5.32 Displacement of [3H]-raclopride from recombinant human D2LR receptor expressed i... 30568756
D(2) dopamine receptor Ki = 4898.0 nM 5.31 Displacement of [3H] raclopride from human recombinant D2L receptor expressed in... 30904783

Literature References

PubMed DOI Target Context # Activities
30904783 10.1016/j.ejmech.2019.03.017 ADMET 5
29767995 10.1021/acs.jmedchem.7b01898 5-hydroxytryptamine receptor 7 1
29767995 10.1021/acs.jmedchem.7b01898 ADMET 1
30568756 10.1039/C8MD00313K D(2) dopamine receptor 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 7 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 6 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 2A 1
30568756 10.1039/C8MD00313K 5-hydroxytryptamine receptor 1A 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 1A 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 2A 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 6 1
30904783 10.1016/j.ejmech.2019.03.017 5-hydroxytryptamine receptor 7 1
30904783 10.1016/j.ejmech.2019.03.017 D(2) dopamine receptor 1
30904783 10.1016/j.ejmech.2019.03.017 Mus musculus 1

Data from ChEMBL 36 via Core Engine