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Compound Detail

CHEMBL45244

PD-168,077
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Cc1cccc(C(=O)NCN2CCN(c3ccccc3C#N)CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45244
Name PD-168,077
Phase Preclinical
Structure Type MOL
InChI Key DNULYRGWTFLJQL-UHFFFAOYSA-N
9
Targets
43
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

334.4
MW (Da)
2.38
ALogP
4
HBA
1
HBD
59.4
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H22N4O
MW 334.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.76

Activity Summary

Ki 39 meas. best 8.64
EC50 4 meas. best 8.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
D(4) dopamine receptor
CHEMBL219
 Ki 8.64 7.915 2.3 8
D(4) dopamine receptor
CHEMBL219
 EC50 8.16 8.0225 6.9 4
D(2) dopamine receptor
CHEMBL3998
 Ki 7.6 5.8467 25.0 3
Unchecked
CHEMBL612545
 Ki 7.6 6.0687 25.0 15
Alpha-2A adrenergic receptor
CHEMBL327
 Ki 6.78 6.78 168.0 1
Adenosine receptor A2b
CHEMBL2592
 Ki 6.75 6.75 177.0 1
5-hydroxytryptamine receptor 1A
CHEMBL3737
 Ki 6.42 6.42 385.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.96 5.4857 1100.0 7
D(3) dopamine receptor
CHEMBL234
 Ki 5.55 5.44 2810.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 5.4 5.4 4010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 2.3 nM 8.64 Displacement of [3H] Spiperone from human D4.4 receptor expressed in CHO cells b... 31613617
D(4) dopamine receptor EC50 = 6.9 nM 8.16 Agonist activity at human D4R expressed in HEK293 cells by calcium flux assay 33422983
D(4) dopamine receptor EC50 = 8.3 nM 8.08 Agonist activity at human D4.4 receptor in HEK293 cells coexpressing G-alpha-qo5... 17149874
D(4) dopamine receptor EC50 = 8.3 nM 8.08 Activity at human recombinant D4.4 receptor expressed in HEK293 cells by FLIPR a... 16913699
D(4) dopamine receptor Ki = 8.7 nM 8.06 Binding affinity for human Dopamine receptor D4 expressed in CHO K1 transfected ... 9191952
D(4) dopamine receptor Ki = 8.71 nM 8.06 Binding affinity of compound towards human dopamine receptor D4 was determined 15808487
D(4) dopamine receptor Ki = 9.0 nM 8.05 Binding affinity towards cloned human Dopamine receptor D4 11206464
D(4) dopamine receptor Ki = 16.0 nM 7.8 Displacement of [3H]-spiperone from human D4 receptor assessed as inhibition con... 33422983
D(4) dopamine receptor EC50 = 17.0 nM 7.77 Agonist activation of human dopamine receptor stimulating mitogenesis in Dopamin... 9191952
D(4) dopamine receptor Ki = 16.98 nM 7.77 Binding affinity towards human dopamine receptor D4 expressed in CHO cells was d... 15808487
Unchecked Ki = 25.0 nM 7.6 Binding affinity for dopamine D4-like receptor labelled with [3H]YM-09151-2 in r... 11206464
D(2) dopamine receptor Ki = 25.0 nM 7.6 Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine... 12502370
D(4) dopamine receptor Ki = 34.1 nM 7.47 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
D(4) dopamine receptor Ki = 33.88 nM 7.47 Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane a... 29051383
Alpha-2A adrenergic receptor Ki = 168.0 nM 6.78 Binding affinity at alpha-1 adrenergic receptor 9191952
Adenosine receptor A2b Ki = 177.0 nM 6.75 Binding affinity at Alpha-2 adrenergic receptor 9191952
Unchecked Ki = 281.84 nM 6.55 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
Unchecked Ki = 284.0 nM 6.55 Displacement of 3H-N-Methylspiperone from DRD4 F2.61V / L3.28F mutant in human H... 29051383
5-hydroxytryptamine receptor 1A Ki = 385.0 nM 6.42 Binding affinity at 5-hydroxytryptamine 1A receptor 9191952
Unchecked Ki = 410.0 nM 6.39 Displacement of 3H-N-Methylspiperone from DRD4 L3.28F mutant in human HEK293T ce... 29051383

Literature References

PubMed DOI Target Context # Activities
29051383 10.1126/science.aan5468 Unchecked 13
16913699 10.1021/jm060279f Unchecked 5
33422983 10.1016/j.ejmech.2020.113141 D(4) dopamine receptor 3
31613617 10.1021/acs.jmedchem.9b01085 Unchecked 3
12502370 10.1021/jm021019a D(2) dopamine receptor 3
9191952 10.1021/jm970021c D(4) dopamine receptor 3
11206464 10.1016/s0960-894x(00)00633-8 Unchecked 2
17149874 10.1021/jm060662k D(4) dopamine receptor 2
15808487 10.1016/j.bmcl.2005.02.012 D(4) dopamine receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31613617 10.1021/acs.jmedchem.9b01085 D(2) dopamine receptor 2
29051383 10.1126/science.aan5468 D(2) dopamine receptor 2
16913699 10.1021/jm060279f D(2) dopamine receptor 2
29051383 10.1126/science.aan5468 D(4) dopamine receptor 2
16913699 10.1021/jm060279f D(4) dopamine receptor 2
11206464 10.1016/s0960-894x(00)00633-8 D(2) dopamine receptor 1
11206464 10.1016/s0960-894x(00)00633-8 D(4) dopamine receptor 1
9191952 10.1021/jm970021c 5-hydroxytryptamine receptor 1A 1
9191952 10.1021/jm970021c Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine