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Compound Detail

CHEMBL5429826

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O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1)c1ccnc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5429826
Phase Preclinical
Structure Type MOL
InChI Key SBWDEIFOMNBGRY-MEMLXQNLSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

511.5
MW (Da)
6.04
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.44
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32Cl2N4O
MW 511.50
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

Ki 7 meas. best 9.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(3) dopamine receptor
CHEMBL234
 Ki 9.18 9.18 0.7 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 8.7 8.7 2.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.54 7.54 29.0 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 6.74 6.74 184.0 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.19 6.19 644.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 5.86 5.86 1390.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.74 5.74 1810.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(3) dopamine receptor Ki = 0.66 nM 9.18 Displacement of [3H]N-methylspiperone from human D3 receptor in HEK293 cell memb... 36661568
5-hydroxytryptamine receptor 2B Ki = 1.99 nM 8.7 Displacement of [3H]-5-HT from 5HT2B receptor in HEK293 cell membranes by scinti... 36661568
D(2) dopamine receptor Ki = 29.0 nM 7.54 Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell memb... 36661568
5-hydroxytryptamine receptor 1A Ki = 184.0 nM 6.74 Displacement of [3H]-8-OH-DPAT from 5HT1A receptor in HEK293 cell membranes by s... 36661568
5-hydroxytryptamine receptor 2C Ki = 644.0 nM 6.19 Displacement of [3H]-5-HT from 5HT2C receptor in HEK293 cell membranes by scinti... 36661568
D(4) dopamine receptor Ki = 1390.0 nM 5.86 Displacement of [3H]-spiperone from D4 receptor in HEK293 cell membranes by scin... 36661568
5-hydroxytryptamine receptor 2A Ki = 1810.0 nM 5.74 Displacement of [3H]-5-HT from 5HT2A receptor in HEK293 cell membranes by scinti... 36661568

Literature References

PubMed DOI Target Context # Activities
36661568 10.1021/acs.jmedchem.2c01624 D(2) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 D(3) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 Unchecked 1
36661568 10.1021/acs.jmedchem.2c01624 D(1A) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 D(4) dopamine receptor 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 1A 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2A 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2B 1
36661568 10.1021/acs.jmedchem.2c01624 5-hydroxytryptamine receptor 2C 1

Data from ChEMBL 36 via Core Engine