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Compound Detail

CHEMBL1651534

REDAFAMDASTAT
🧪 Phase II
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🧪 Phase II
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651534
Name REDAFAMDASTAT
Phase Phase II
Structure Type MOL
InChI Key BATCTBJIJJEPHM-UHFFFAOYSA-N

Known Names

Pf-04457845 PF-4457845 Redafamdastat
14
Targets
45
Activities
2
Assay Types
14
PK Parameters
20
Publications
3
Known Names
5
Indications
1
Mechanisms

Molecular Properties

455.4
MW (Da)
5.39
ALogP
5
HBA
1
HBD
80.2
PSA (Ų)
0.57
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Chemical Probe
USAN Stem -stat

Extended Properties

Molecular Formula C23H20F3N5O2
MW 455.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.83

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Anandamide amidohydrolase inhibitor INHIBITOR Fatty-acid amide hydrolase 1 ✓ ✓

Indications

Marijuana Abuse Osteoarthritis, Knee Stress Disorders, Post-Traumatic Chronic Pain Tourette Syndrome

Activity Summary

Ki 24 meas. best 6.6
IC50 21 meas. best 8.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fatty-acid amide hydrolase 1
CHEMBL2243
 IC50 8.74 7.6783 1.8 12
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 8.24 7.9 5.7 6
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.6 6.28 248.7 5
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 6.36 6.36 436.5 3
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.33 6.33 467.7 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.22 6.22 595.7 3
Gamma-aminobutyric acid receptor subunit alpha-1
CHEMBL1962
 Ki 5.94 5.94 1140.1 1
Unchecked
CHEMBL612545
 Ki 5.94 5.8 1140.1 3
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.87 5.87 1338.4 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.78 5.78 1659.2 2
Cannabinoid receptor 2
CHEMBL253
 Ki 5.29 5.29 5100.0 1
Cannabinoid receptor 1
CHEMBL218
 Ki 4.85 4.85 14000.0 1
Cytochrome P450 2D6
CHEMBL289
 IC50 4.84 4.84 14500.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.52 4.52 30000.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 1.3 mL.min-1.kg-1 Canis lupus familiaris
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 526.96 nM Canis lupus familiaris
Cmax 562.09 nM Rattus norvegicus
F 58.0 % Canis lupus familiaris
F 88.0 % Rattus norvegicus
F 88.0 % Rattus norvegicus
F 58.0 % Canis lupus familiaris
T1/2 1.75 hr Homo sapiens
T1/2 35.2 hr Canis lupus familiaris
T1/2 14.3 hr Rattus norvegicus
Tmax 1.0 hr Canis lupus familiaris
Tmax 4.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fatty-acid amide hydrolase 1 IC50 = 1.8 nM 8.74 Inhibition of human transmembrane domain deficient FFAH expressed in Escherichia... 30503633
Fatty-acid amide hydrolase 1 IC50 = 5.7 nM 8.24 Inhibition of rat FFAH expressed in Escherichia coli using AAMCA as substrate in... 30503633
Fatty-acid amide hydrolase 1 IC50 = 7.2 nM 8.14 Affinity Biochemical interaction (Glutamate dehydrogenase-coupled FAAH assay (pr... -
Fatty-acid amide hydrolase 1 IC50 = 7.2 nM 8.14 Inhibition of human FAAH assessed as kinact/Ki ratio incubated for 60 min in pre... 21505060
Fatty-acid amide hydrolase 1 IC50 = 7.2 nM 8.14 Inhibition of His-tagged human FAAH N-terminal transmembrane-deleted truncated f... 21666860
Fatty-acid amide hydrolase 1 IC50 = 7.4 nM 8.13 Irreversible inhibition of His-tagged rat FAAH N-terminal transmembrane-deleted ... 21666860
Fatty-acid amide hydrolase 1 IC50 = 7.4 nM 8.13 Glutamate dehydrogenase-coupled FAAH assay (preincubation time 60 min) -
Fatty-acid amide hydrolase 1 IC50 = 7.4 nM 8.13 Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 60 min in prese... 21505060
Fatty-acid amide hydrolase 1 IC50 = 10.7 nM 7.97 Glutamate dehydrogenase-coupled FAAH assay (preincubation time 30 min) -
Fatty-acid amide hydrolase 1 IC50 = 10.7 nM 7.97 Inhibition of human FAAH assessed as kinact/Ki ratio incubated for 30 min in pre... 21505060
Fatty-acid amide hydrolase 1 IC50 = 11.1 nM 7.96 Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 30 min in prese... 21505060
Fatty-acid amide hydrolase 1 IC50 = 26.7 nM 7.57 Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 15 min in prese... 21505060
Fatty-acid amide hydrolase 1 IC50 = 32.4 nM 7.49 Glutamate dehydrogenase-coupled FAAH assay (preincubation time 15 min) -
Fatty-acid amide hydrolase 1 IC50 = 32.4 nM 7.49 Inhibition of human FAAH assessed as kinact/Ki ratio incubated for 15 min in pre... 21505060
Fatty-acid amide hydrolase 1 IC50 = 43.1 nM 7.37 Inhibition of rat FAAH assessed as kinact/Ki ratio incubated for 1 min in presen... 21505060
Fatty-acid amide hydrolase 1 IC50 = 50.4 nM 7.3 Glutamate dehydrogenase-coupled FAAH assay (preincubation time 1 min) -
Fatty-acid amide hydrolase 1 IC50 = 50.4 nM 7.3 Inhibition of human FAAH assessed as kinact/Ki ratio incubated for 1 min in pres... 21505060
5-hydroxytryptamine receptor 2A Ki = 248.71 nM 6.6 GPCRScan assay: inhibition of 5-HT2A -
5-hydroxytryptamine receptor 2A Ki = 251.19 nM 6.6 GPCRScan assay: inhibition of 5-HT2A -
5-hydroxytryptamine receptor 2A Ki = 248.71 nM 6.6 Selectivity interaction (GPCR panel (PDSP screen)) EUB0000306b HTR2A -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 Fibroblast 261
- 10.6019/CHEMBL4689842 HEK-293T 261
- 10.6019/CHEMBL4689842 U2OS 260
21505060 10.1124/jpet.111.180257 Fatty-acid amide hydrolase 1 31
- 10.6019/CHEMBL4507297 Tyrosine-protein kinase ABL1 15
- 10.6019/CHEMBL4507297 Unchecked 13
- 10.6019/CHEMBL4507297 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL4507297 Receptor-type tyrosine-protein kinase FLT3 11
21505060 10.1124/jpet.111.180257 Rattus norvegicus 11
21505060 10.1124/jpet.111.180257 ADMET 10
- 10.6019/CHEMBL4507297 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
- 10.6019/CHEMBL4507297 Mast/stem cell growth factor receptor Kit 9
21666860 10.1021/ml100190t Rattus norvegicus 8
21666860 10.1021/ml100190t Fatty-acid amide hydrolase 1 8
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
21666860 10.1021/ml100190t Canis familiaris 6
- 10.6019/CHEMBL4507297 Fatty-acid amide hydrolase 1 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5

Data from ChEMBL 36 via Core Engine