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Compound Detail

CHEMBL185271

SNAP-7941
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COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL185271
Name SNAP-7941
Phase Preclinical
Structure Type MOL
InChI Key FWMHZWMPUWAUPL-NDEPHWFRSA-N
4
Targets
8
Activities
3
Assay Types
6
PK Parameters
8
Publications
0
Known Names

Molecular Properties

613.7
MW (Da)
4.04
ALogP
7
HBA
3
HBD
129.3
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H37F2N5O6
MW 613.66
Aromatic Rings 2
Heavy Atoms 44
NP-Likeness -1.29

Activity Summary

Ki 5 meas. best 9.6
IC50 2 meas. best 8.52
Kd 1 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL1075228
 Ki 9.6 9.3 0.2 3
Melanin-concentrating hormone receptor 1
CHEMBL344
 Kd 9.24 9.24 0.6 1
Melanin-concentrating hormone receptor 1
CHEMBL344
 IC50 8.52 8.17 3.0 2
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 7.4 7.4 40.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 5.55 5.55 2800.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus
CL 153.33 mL.min-1.kg-1 Rattus norvegicus
Cmax 3.292 nM Rattus norvegicus
F 6.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 Ki = 0.25 nM 9.6 Displacement of [3H]SNAP 7941 from rat MCHR1 expressed in HEK293 cells 17668921
Melanin-concentrating hormone receptor 1 Ki = 0.25 nM 9.6 Displacement of [3H]T-226296 from rat recombinant MCH1 receptor 17668922
Melanin-concentrating hormone receptor 1 Kd = 0.5754 nM 9.24 Antagonist activity at CART form of human MCH1 receptor expressed in HEK293 cell... 19773162
Melanin-concentrating hormone receptor 1 Ki = 2.0 nM 8.7 Binding affinity to rat MCH1 receptor 15615535
Melanin-concentrating hormone receptor 1 IC50 = 3.0 nM 8.52 Concentration required to inhibit binding of [125I]-MCH radioligand to human Mel... 15341943
Melanin-concentrating hormone receptor 1 IC50 = 15.0 nM 7.82 Concentration required to inhibit 50% of melanin-concentrating hormone induced [... 15341943
Alpha-1A adrenergic receptor Ki = 40.0 nM 7.4 Displacement of [125I]HEAT from human recombinant adrenergic alpha-1A receptor 17668922
D(2) dopamine receptor Ki = 2800.0 nM 5.55 Displacement of [3H]spiperone from human recombinant dopamine D2 receptor 17668922

Literature References

PubMed DOI Target Context # Activities
17668921 10.1021/jm060381c Rattus norvegicus 7
15341943 10.1016/j.bmcl.2004.07.034 Melanin-concentrating hormone receptor 1 2
15615535 10.1021/jm040084c Melanin-concentrating hormone receptor 1 1
17668921 10.1021/jm060381c Melanin-concentrating hormone receptor 1 1
17668922 10.1021/jm060383x Melanin-concentrating hormone receptor 1 1
17668922 10.1021/jm060383x Alpha-1A adrenergic receptor 1
17668922 10.1021/jm060383x D(2) dopamine receptor 1
19773162 10.1016/j.bmcl.2009.09.003 Melanin-concentrating hormone receptor 1 1

Data from ChEMBL 36 via Core Engine