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Compound Detail

CHEMBL1334465

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Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1334465
Phase Preclinical
Structure Type MOL
InChI Key JTARFZSNUAGHRB-UHFFFAOYSA-N
6
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.53
ALogP
3
HBA
2
HBD
57.3
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H18F2N4O
MW 356.38
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -2.04

Activity Summary

Ki 9 meas. best 7.66
Kd 1 meas. best 7.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 7.66 7.63 22.0 2
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Kd 7.57 7.57 26.9 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 6.5 6.135 320.0 2
Orexin receptor type 2
CHEMBL4792
 Ki 6.1 5.975 794.3 2
D(1A) dopamine receptor
CHEMBL2056
 Ki 5.75 5.75 1780.0 1
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 5.27 5.27 5381.5 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.01 5.01 9765.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 22.0 nM 7.66 Binding affinity to orexin receptor 1 (unknown origin) 23891187
Orexin/Hypocretin receptor type 1 Ki = 25.12 nM 7.6 Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... 31860301
Orexin/Hypocretin receptor type 1 Kd = 26.92 nM 7.57 Binding affinity to OX1 receptor 19199652
5-hydroxytryptamine receptor 2B Ki = 320.0 nM 6.5 Binding affinity to 5HT2B receptor (unknown origin) 23891187
Orexin receptor type 2 Ki = 794.33 nM 6.1 Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-y... 31860301
Orexin receptor type 2 Ki = 1405.0 nM 5.85 Binding affinity to orexin receptor 2 (unknown origin) 23891187
5-hydroxytryptamine receptor 2B Ki = 1700.78 nM 5.77 PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati... -
D(1A) dopamine receptor Ki = 1780.0 nM 5.75 Binding affinity to dopamine D1 receptor (unknown origin) 23891187
Sigma non-opioid intracellular receptor 1 Ki = 5381.46 nM 5.27 PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... -
D(2) dopamine receptor Ki = 9765.62 nM 5.01 PDSP Secondary Binding target: DRD2 - Compounds are tested at 10 uM concentratio... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 7
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 2
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 2
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 2
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 2
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL5209801 Apelin receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 2
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 2
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 2
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 2
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 2

Data from ChEMBL 36 via Core Engine