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Compound Detail

CHEMBL338594

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CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3CN2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL338594
Phase Preclinical
Structure Type MOL
InChI Key DOQXGQVRPIRXJG-KAYWLYCHSA-N
4
Targets
8
Activities
2
Assay Types
5
PK Parameters
7
Publications
0
Known Names

Molecular Properties

596.1
MW (Da)
2.80
ALogP
6
HBA
3
HBD
110.8
PSA (Ų)
0.37
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H34ClN5O4S
MW 596.15
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.00

Activity Summary

Ki 5 meas. best 6.66
EC50 3 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 4
CHEMBL259
 EC50 7.8 7.11 16.0 2
Melanocortin receptor 4
CHEMBL259
 Ki 6.66 6.66 220.0 2
Melanocortin receptor 5
CHEMBL4608
 Ki 5.92 5.92 1200.0 1
Melanocortin receptor 3
CHEMBL4644
 EC50 5.7 5.7 2000.0 1
Melanocortin receptor 3
CHEMBL4644
 Ki 5.06 5.06 8800.0 1
Melanocyte-stimulating hormone receptor
CHEMBL3795
 Ki 4.92 4.92 12000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 43.0 mL.min-1.kg-1 Rattus norvegicus
F 30.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
Tmax 3.0 hr Rattus norvegicus
Vd 4.5 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 4 EC50 = 16.0 nM 7.8 Agonistic potency towards human melanocortin 4 receptor, determined by 50% maxim... 14736255
Melanocortin receptor 4 Ki = 220.0 nM 6.66 Binding affinity towards human melanocortin 4 receptor using [125I]NDP-alpha-MSH... 14736255
Melanocortin receptor 4 Ki = 220.0 nM 6.66 Inhibition of [125I]-NDP MSH binding towards human melanocortin 4 receptor 16112861
Melanocortin receptor 4 EC50 = 380.0 nM 6.42 Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expr... 14552781
Melanocortin receptor 5 Ki = 1200.0 nM 5.92 Binding affinity towards human Melanocortin 5 receptor (MC5R) using [125I]NDP-al... 14736255
Melanocortin receptor 3 EC50 = 2000.0 nM 5.7 Agonistic potency towards human Melanocortin 3 receptor (MC3R) was determined by... 14736255
Melanocortin receptor 3 Ki = 8800.0 nM 5.06 Binding affinity towards human Melanocortin 3 receptor (MC3R) using [125I]NDP-al... 14736255
Melanocyte-stimulating hormone receptor Ki = 12000.0 nM 4.92 Binding affinity towards human Melanocortin 1 receptor (MC1R) using [125I]NDP-al... 14736255

Literature References

PubMed DOI Target Context # Activities
14736255 10.1021/jm0304109 Rattus norvegicus 5
14736255 10.1021/jm0304109 Melanocortin receptor 3 2
14736255 10.1021/jm0304109 Melanocortin receptor 4 2
14552781 10.1016/s0960-894x(03)00796-0 Melanocortin receptor 4 2
14736255 10.1021/jm0304109 Melanocyte-stimulating hormone receptor 1
14736255 10.1021/jm0304109 Melanocortin receptor 5 1
16112861 10.1016/j.bmcl.2005.07.035 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine