Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1204116

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Br.Clc1ccc(N2CCN(C[C@H]3C[C@@H]3c3ccccc3)CC2)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1204116
Phase Preclinical
Structure Type MOL
InChI Key JXIGJLXYAHDDQZ-PHJLCXHGSA-N
Parent Compound CHEMBL302075
Active Moiety CHEMBL302075
3
Targets
8
Activities
2
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

361.3
MW (Da)
4.92
ALogP
2
HBA
0
HBD
6.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23BrCl2N2
MW 442.23
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.08

Activity Summary

IC50 6 meas. best 8.22
Ki 2 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 IC50 8.22 8.135 6.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.62 7.62 24.0 1
D(2) dopamine receptor
CHEMBL217
 IC50 7.19 7.11 65.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.74 6.74 181.0 1
Adrenergic receptor alpha-1
CHEMBL1907610
 IC50 6.51 6.5 311.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.3167 hr Homo sapiens
T1/2 0.03333 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor IC50 = 6.0 nM 8.22 Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 ... 11052797
D(4) dopamine receptor IC50 = 9.0 nM 8.05 Binding affinity to dopamine receptor D4 cloned from human, using [3H]- YM09151 ... 11052797
D(4) dopamine receptor Ki = 24.0 nM 7.62 Antagonism of dopamine-stimulated [35S]GTP-gamma-S binding against human Dopamin... 11052797
D(2) dopamine receptor IC50 = 65.0 nM 7.19 Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 ... 11052797
D(2) dopamine receptor IC50 = 93.0 nM 7.03 Binding affinity to dopamine receptor D2 cloned from human, using [3H]- YM09151 ... 11052797
D(2) dopamine receptor Ki = 181.0 nM 6.74 Antagonism of dopamine-stimulated [35S]GTP-gamma-S binding against human Dopamin... 11052797
Adrenergic receptor alpha-1 IC50 = 311.0 nM 6.51 Binding affinity to alpha-1 adrenergic receptor from rat brain homogenate, using... 11052797
Adrenergic receptor alpha-1 IC50 = 322.0 nM 6.49 Binding affinity to alpha-1 adrenergic receptor from rat brain homogenate, using... 11052797

Literature References

PubMed DOI Target Context # Activities
11052797 10.1021/jm990562x D(2) dopamine receptor 3
11052797 10.1021/jm990562x D(4) dopamine receptor 3
11052797 10.1021/jm990562x Rattus norvegicus 3
11052797 10.1021/jm990562x Adrenergic receptor alpha-1 2
11052797 10.1021/jm990562x Homo sapiens 1

Data from ChEMBL 36 via Core Engine