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

CHEMBL45305

BEFIRADOL
🧪 Phase II
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
🧪 Phase II
Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45305
Name BEFIRADOL
Phase Phase II
Structure Type MOL
InChI Key PKZXLMVXBZICTF-UHFFFAOYSA-N

Known Names

Befiradol F-13640 F13640 NLX-112
8
Targets
16
Activities
2
Assay Types
3
PK Parameters
14
Publications
4
Known Names
1
Indications
1
Mechanisms

Molecular Properties

393.9
MW (Da)
3.92
ALogP
3
HBA
1
HBD
45.2
PSA (Ų)
0.84
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -adol

Extended Properties

Molecular Formula C20H22ClF2N3O
MW 393.87
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.80

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serotonin 1a (5-HT1a) receptor agonist AGONIST 5-hydroxytryptamine receptor 1A ✓ ✓

Indications

Movement Disorders

Activity Summary

Ki 14 meas. best 9.48
EC50 2 meas. best 7.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 9.48 7.305 0.3 4
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 9.4 9.2 0.4 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 9.07 9.07 0.9 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 EC50 7.63 7.61 23.4 2
D(4) dopamine receptor
CHEMBL219
 Ki 5.7 5.7 2000.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 5.0 5.0 10000.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 4.82 4.58 15000.0 2
5-hydroxytryptamine receptor 2A
CHEMBL2490
 Ki 4.64 4.64 23000.0 1
D(1A) dopamine receptor
CHEMBL5067
 Ki 4.58 4.58 26000.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 70.0 % Rattus norvegicus
F 70.0 % Canis lupus familiaris
T1/2 35.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 0.33 nM 9.48 Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in pig cortex membranes 20860381
5-hydroxytryptamine receptor 1A Ki = 0.4 nM 9.4 Receptor Binding Assay: 5-HT1A: Radioligand binding was performed using membrane... -
5-hydroxytryptamine receptor 1A Ki = 0.8511 nM 9.07 Binding affinity towards 5-hydroxytryptamine 1A receptor in rat cortex using [3H... 10229633
5-hydroxytryptamine receptor 1A Ki = 0.8511 nM 9.07 Binding affinity to 5HT1A receptor in rat cortex membrane 17803293
5-hydroxytryptamine receptor 1A Ki = 1.0 nM 9.0 Binding affinity to 5-HT1A receptor (unknown origin) assessed as inhibition cons... 35939391
Unchecked Ki = 1.1 nM 8.96 Displacement of [3H]WAY-100635 from 5-HT1A receptor in pig cortex membranes 20860381
5-hydroxytryptamine receptor 1A EC50 = 23.44 nM 7.63 Agonist activity at human 5HT1A receptor expressed in C6 cells assessed as stimu... 17803293
5-hydroxytryptamine receptor 1A EC50 = 25.7 nM 7.59 In vitro effective concentration required to inhibit forskolin-stimulated cAMP l... 10229633
D(4) dopamine receptor Ki = 2000.0 nM 5.7 Displacement of [3H]Spiperone from human dopamine D4.4 receptor 20860381
Unchecked Ki = 3700.0 nM 5.43 Displacement of [3H]Prazosin from adrenergic alpha2 receptor in pig cortex membr... 20860381
Unchecked Ki = 4500.0 nM 5.35 Displacement of [3H]Prazosin from adrenergic alpha1 receptor in pig cortex membr... 20860381
D(3) dopamine receptor Ki = 10000.0 nM 5.0 Displacement of [3H]Spiperone from human dopamine D3 receptor 20860381
D(2) dopamine receptor Ki = 15000.0 nM 4.82 Displacement of [3H]Spiperone from human dopamine D2 long receptor 20860381
5-hydroxytryptamine receptor 2A Ki = 23000.0 nM 4.64 Displacement of [3H]Ketanserin from 5-HT2 receptor in pig cortex membranes 20860381
D(1A) dopamine receptor Ki = 26000.0 nM 4.58 Displacement of [3H]SCH23390 from dopamine D1 receptor in pig cortex membranes 20860381
D(2) dopamine receptor Ki = 46000.0 nM 4.34 Displacement of [3H]Spiperone from human dopamine D2 short receptor 20860381

Literature References

PubMed DOI Target Context # Activities
17803293 10.1021/jm070714l Rattus norvegicus 5
20860381 10.1021/jm100835q Unchecked 4
17803293 10.1021/jm070714l 5-hydroxytryptamine receptor 1A 3
10229633 10.1021/jm9806906 5-hydroxytryptamine receptor 1A 2
10229633 10.1021/jm9806906 Rattus norvegicus 2
17803293 10.1021/jm070714l No relevant target 2
20860381 10.1021/jm100835q D(2) dopamine receptor 2
17803293 10.1021/jm070714l Canis familiaris 1
17803293 10.1021/jm070714l Plasma 1
20860381 10.1021/jm100835q 5-hydroxytryptamine receptor 2A 1
20860381 10.1021/jm100835q D(1A) dopamine receptor 1
20860381 10.1021/jm100835q D(3) dopamine receptor 1
20860381 10.1021/jm100835q D(4) dopamine receptor 1
35939391 10.1021/acs.jmedchem.2c00633 5-hydroxytryptamine receptor 1A 1

Data from ChEMBL 36 via Core Engine