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Compound Detail

CHEMBL2110363

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Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2110363
Phase Preclinical
Structure Type MOL
InChI Key HYBZWVLPALMACV-KRWDZBQOSA-N
7
Targets
9
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
5.15
ALogP
6
HBA
0
HBD
72.1
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21FN4O2S
MW 448.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.61

Activity Summary

Ki 7 meas. best 8.96
EC50 1 meas. best 5.49
Kd 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Ki 8.96 8.685 1.1 2
Orexin/Hypocretin receptor type 1
CHEMBL5113
 Kd 8.29 8.29 5.1 1
Orexin receptor type 2
CHEMBL4792
 Ki 6.89 6.89 129.0 1
Unchecked
CHEMBL612545
 Ki 6.7 6.7 199.5 1
Kappa-type opioid receptor
CHEMBL237
 Ki 6.15 6.15 703.8 1
Translocator protein
CHEMBL5742
 Ki 6.1 6.1 789.5 1
5-hydroxytryptamine receptor 2B
CHEMBL1833
 Ki 5.52 5.52 3047.2 1
Free fatty acid receptor 4
CHEMBL5339
 EC50 5.49 5.49 3234.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Orexin/Hypocretin receptor type 1 Ki = 1.1 nM 8.96 Binding affinity to orexin receptor 1 (unknown origin) 23891187
Orexin/Hypocretin receptor type 1 Ki = 3.89 nM 8.41 Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells... 32977721
Orexin/Hypocretin receptor type 1 Kd = 5.129 nM 8.29 Binding affinity to OX1 receptor 19199652
Orexin receptor type 2 Ki = 129.0 nM 6.89 Binding affinity to orexin receptor 2 (unknown origin) 23891187
Unchecked Ki = 199.53 nM 6.7 Displacement of [3H]-EMPA from human orexin 2 receptor expressed in CHO cells in... 32977721
Kappa-type opioid receptor Ki = 703.8 nM 6.15 PDSP Secondary Binding target: OPRK1 - Compounds are tested at 10 uM concentrati... -
Translocator protein Ki = 789.49 nM 6.1 PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... -
5-hydroxytryptamine receptor 2B Ki = 3047.19 nM 5.52 PDSP Secondary Binding target: HTR2B - Compounds are tested at 10 uM concentrati... -
Free fatty acid receptor 4 EC50 = 3234.58 nM 5.49 GPCR PRESTO-Tango dose-response in antagonist mode with target: FFAR4 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 HEK-293T 9
- 10.6019/CHEMBL4689842 Fibroblast 9
- 10.6019/CHEMBL4689842 U2OS 8
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 G-protein coupled receptor 35 2
- 10.6019/CHEMBL5060014 Peregrin 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine