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

CHEMBL230963

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
Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL230963
Phase Preclinical
Structure Type MOL
InChI Key WAAXKNFGOFTGLP-UHFFFAOYSA-N
2
Targets
12
Activities
2
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

394.9
MW (Da)
3.31
ALogP
4
HBA
1
HBD
58.1
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21ClF2N4O
MW 394.85
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.62

Activity Summary

EC50 9 meas. best 8.33
Ki 3 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.66 8.66 2.2 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.65 8.65 2.2 1
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 8.33 7.1178 4.7 9

Pharmacokinetic Data

Parameter Value Units Species
F 80.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 2.188 nM 8.66 Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO... 32883072
5-hydroxytryptamine receptor 1A Ki = 2.188 nM 8.66 Displacement of [3H]8-OH-DPAT from recombinant human 5HT1A receptor stably expre... 30721053
5-hydroxytryptamine receptor 1A Ki = 2.239 nM 8.65 Binding affinity to 5HT1A receptor in rat cortex membrane 17803293
5-hydroxytryptamine receptor 1A EC50 = 4.677 nM 8.33 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 4.677 nM 8.33 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 60.26 nM 7.22 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 60.26 nM 7.22 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 194.98 nM 6.71 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 32883072
5-hydroxytryptamine receptor 1A EC50 = 194.98 nM 6.71 Biased agonist activity at Gal4-VP16 transcription factor linked human 5-HT1A re... 30721053
5-hydroxytryptamine receptor 1A EC50 = 245.47 nM 6.61 Biased agonist activity at human recombinant 5-HT1A receptor stably expressed in... 30721053
5-hydroxytryptamine receptor 1A EC50 = 302.0 nM 6.52 Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cell... 32883072
5-hydroxytryptamine receptor 1A EC50 = 389.05 nM 6.41 Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimu... 17803293

Literature References

PubMed DOI Target Context # Activities
32883072 10.1021/acs.jmedchem.0c00814 5-hydroxytryptamine receptor 1A 15
30721053 10.1021/acs.jmedchem.9b00062 5-hydroxytryptamine receptor 1A 15
- 10.6019/CHEMBL5058564 U2OS 10
- 10.6019/CHEMBL5058564 Fibroblast 7
17803293 10.1021/jm070714l Rattus norvegicus 5
- 10.6019/CHEMBL5058564 HEK-293T 4
17803293 10.1021/jm070714l 5-hydroxytryptamine receptor 1A 3
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
30721053 10.1021/acs.jmedchem.9b00062 Rattus norvegicus 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
17803293 10.1021/jm070714l No relevant target 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2

Data from ChEMBL 36 via Core Engine