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Compound Detail

CHEMBL303556

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O=C1Cc2c(ccc3c2O[C@@H](CNCc2ccccc2)CC3)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303556
Phase Preclinical
Structure Type MOL
InChI Key NPATVCXCHCPFCB-OAHLLOKOSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

308.4
MW (Da)
2.66
ALogP
3
HBA
2
HBD
50.4
PSA (Ų)
0.91
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 C19H20N2O2
MW 308.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness 0.08

Activity Summary

Ki 9 meas. best 9.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(2) dopamine receptor
CHEMBL339
 Ki 9.85 9.04 0.1 4
D(3) dopamine receptor
CHEMBL234
 Ki 8.62 8.62 2.4 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.07 8.07 8.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 8.03 8.03 9.3 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 6.78 6.78 165.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 6.45 6.45 359.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(2) dopamine receptor Ki = 0.14 nM 9.85 In vitro high binding affinity towards Dopamine receptor D2 by the displacement ... 10354409
D(2) dopamine receptor Ki = 0.14 nM 9.85 Affinity of compound for D2 receptor in rat striatal membrane determined for ago... 11814775
D(3) dopamine receptor Ki = 2.4 nM 8.62 Affinity for the Human Dopamine receptor D3 was determined using membranes from ... 11814775
D(2) dopamine receptor Ki = 5.9 nM 8.23 In vitro low binding affinity towards Dopamine receptor D2 by the displacement o... 10354409
D(2) dopamine receptor Ki = 5.9 nM 8.23 Affinity of compound for Dopamine receptor D2 in rat striatal membrane determine... 11814775
5-hydroxytryptamine receptor 1A Ki = 8.5 nM 8.07 In vitro binding affinity towards 5-hydroxytryptamine 1A receptor by the displac... 10354409
D(2) dopamine receptor Ki = 9.3 nM 8.03 Affinity for the Dopamine receptor D2S was determined using membranes from CHO c... 11814775
Adrenergic receptor alpha-1 Ki = 165.0 nM 6.78 In vitro binding affinity towards alpha-1 adrenergic receptor by the displacemen... 10354409
D(4) dopamine receptor Ki = 359.0 nM 6.45 Affinity for the Human Dopamine receptor D4 was determined using membranes from ... 11814775

Literature References

PubMed DOI Target Context # Activities
11814775 10.1016/s0960-894x(01)00778-8 D(2) dopamine receptor 4
10354409 10.1021/jm990023s D(2) dopamine receptor 3
10354409 10.1021/jm990023s 5-hydroxytryptamine receptor 1A 1
10354409 10.1021/jm990023s Adrenergic receptor alpha-1 1
11814775 10.1016/s0960-894x(01)00778-8 D(3) dopamine receptor 1
11814775 10.1016/s0960-894x(01)00778-8 D(4) dopamine receptor 1

Data from ChEMBL 36 via Core Engine