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Compound Detail

CHEMBL487553

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COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487553
Phase Preclinical
Structure Type MOL
InChI Key JENSDTKXNVHSSN-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.91
ALogP
8
HBA
1
HBD
98.1
PSA (Ų)
0.68
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 C22H27N7O2
MW 421.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.95

Activity Summary

Ki 6 meas. best 9.4
IC50 2 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A2a
CHEMBL251
 Ki 9.4 9.38 0.4 2
Adenosine receptor A1
CHEMBL226
 Ki 7.11 7.09 77.2 2
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.32 6.32 473.7 1
Translocator protein
CHEMBL5742
 Ki 6.01 6.01 969.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 5.44 5.44 3633.1 1
G-protein coupled receptor 183
CHEMBL3259470
 IC50 5.36 5.36 4350.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 25700.0 ng.hr.mL-1 Mus musculus
AUC 3400.0 ng.hr.mL-1 Canis lupus familiaris
CL 41.0 mL.min-1.kg-1 Homo sapiens
CL 540.0 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A2a Ki = 0.4 nM 9.4 Inhibition of human recombinant adenosine receptor A2a 24164628
Adenosine receptor A2a Ki = 0.44 nM 9.36 Displacement of [3H]ZM241685 from human adenosine A2A receptor expressed in HEK2... 18947224
Adenosine receptor A1 Ki = 77.2 nM 7.11 Inhibition of human recombinant adenosine A1 receptor 24164628
Adenosine receptor A1 Ki = 85.0 nM 7.07 Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 c... 18947224
Sigma non-opioid intracellular receptor 1 Ki = 473.7 nM 6.32 PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentra... -
Translocator protein Ki = 968.95 nM 6.01 PDSP Secondary Binding target: TSPO - Compounds are tested at 10 uM concentratio... -
G-protein coupled receptor 35 IC50 = 3633.11 nM 5.44 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35 -
G-protein coupled receptor 183 IC50 = 4350.03 nM 5.36 GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5724696 U2OS 24
- 10.6019/CHEMBL5724696 TERT-RPE1 12
- 10.6019/CHEMBL4689842 HEK-293T 10
- 10.6019/CHEMBL4689842 U2OS 9
- 10.6019/CHEMBL4689842 Fibroblast 9
18947224 10.1021/jm800851u Rattus norvegicus 5
- 10.6019/CHEMBL5209801 Beta-2 adrenergic receptor 5
- 10.6019/CHEMBL5209801 C5a anaphylatoxin chemotactic receptor 1 5
- 10.6019/CHEMBL5209801 N-formyl peptide receptor 2 5
- 10.6019/CHEMBL5209801 Glucose-dependent insulinotropic receptor 5
- 10.6019/CHEMBL5209801 Sphingosine 1-phosphate receptor 1 5
- 10.6019/CHEMBL5209801 Type-1 angiotensin II receptor 5
- 10.6019/CHEMBL5209801 Alpha-2A adrenergic receptor 5
- 10.6019/CHEMBL5209801 Free fatty acid receptor 4 5
- 10.6019/CHEMBL5209801 Adhesion G-protein coupled receptor F1 5
- 10.6019/CHEMBL5209801 CX3C chemokine receptor 1 5
- 10.6019/CHEMBL5209801 Glucagon-like peptide 1 receptor 5
- 10.6019/CHEMBL5209801 Apelin receptor 5
18947224 10.1021/jm800851u Liver microsomes 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine