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Compound Detail

CHEMBL348890

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O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL348890
Phase Preclinical
Structure Type MOL
InChI Key SBTRHJHOLCAPFT-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
2
PK Parameters
19
Publications
0
Known Names

Molecular Properties

455.4
MW (Da)
6.48
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28Cl2N2O
MW 455.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.25

Activity Summary

Ki 6 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 8.14 8.14 7.2 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.5 6.5 316.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 18.0 % Rattus norvegicus
F 18.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 7.244 nM 8.14 Ability to displace the radioligand [3H]5-carboximidotryptamine ([3H]-5-CT) from... 12467617
5-hydroxytryptamine receptor 7 Ki = 7.244 nM 8.14 Binding affinity towards 5-HT7 receptor by the displacement of [3H]-5-CT] in hum... 12467617
5-hydroxytryptamine receptor 7 Ki = 7.244 nM 8.14 Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO ce... 18361484
5-hydroxytryptamine receptor 7 Ki = 7.24 nM 8.14 Antagonist activity at 5-HT7 receptor (unknown origin) 31581003
5-hydroxytryptamine receptor 1A Ki = 316.23 nM 6.5 Binding affinity towards 5-HT1A receptor by the displacement of [3H]-8-OH-DPAT] ... 12467617
5-hydroxytryptamine receptor 1A Ki = 316.0 nM 6.5 Antagonist activity at 5-HT1A receptor (unknown origin) 31581003

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 7 2
12467617 10.1016/s0960-894x(02)00842-9 Serotonin 2 (5-HT2) receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 6 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 1A 1
31581003 10.1016/j.ejmech.2019.111705 5-hydroxytryptamine receptor 7 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
21859099 10.1021/jm200547z Rattus norvegicus 1
18361484 10.1021/jm070279v Rattus norvegicus 1
18361484 10.1021/jm070279v 5-hydroxytryptamine receptor 7 1
12467617 10.1016/s0960-894x(02)00842-9 Rattus norvegicus 1
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 4 1
12467617 10.1016/s0960-894x(02)00842-9 Serotonin 3 (5-HT3) receptor 1
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 2C 1
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 1B 1
12467617 10.1016/s0960-894x(02)00842-9 5-hydroxytryptamine receptor 1A 1
12467617 10.1016/s0960-894x(02)00842-9 ADMET 1

Data from ChEMBL 36 via Core Engine