Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL340355

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2Cn2cncn2)CC1)[C@H]1Cc2ccccc2CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL340355
Phase Preclinical
Structure Type MOL
InChI Key PKHOEKKVDQTOOR-FQLXRVMXSA-N
5
Targets
11
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

584.1
MW (Da)
3.07
ALogP
7
HBA
2
HBD
95.4
PSA (Ų)
0.33
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 C32H34ClN7O2
MW 584.12
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.12

Activity Summary

EC50 6 meas. best 7.23
Ki 5 meas. best 7.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanocortin receptor 3
CHEMBL4644
 Ki 7.62 7.62 24.0 1
Melanocortin receptor 4
CHEMBL3719
 EC50 7.23 7.23 59.0 1
Melanocortin receptor 4
CHEMBL259
 EC50 7.1 7.03 80.0 4
Cell line
CHEMBL614840
 EC50 7.1 7.1 80.0 1
Melanocortin receptor 4
CHEMBL259
 Ki 6.57 6.57 270.0 3
Melanocortin receptor 5
CHEMBL4608
 Ki 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanocortin receptor 3 Ki = 24.0 nM 7.62 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-3 ... 15357964
Melanocortin receptor 4 EC50 = 59.0 nM 7.23 In vitro cAMP accumulation in Y1 cells transfected with mouse Melanocortin 4 rec... 14552781
Melanocortin receptor 4 EC50 = 80.0 nM 7.1 Agonistic activity measured as inhibition of cAMP accumulation in HEK cells expr... 14552781
Melanocortin receptor 4 EC50 = 80.0 nM 7.1 Effective concentration against cAMP release in CHO cells expressing human melan... 15357964
Cell line EC50 = 80.0 nM 7.1 Effective concentration required for alpha-MSH stimulated cAMP production 15482933
Melanocortin receptor 4 EC50 = 110.0 nM 6.96 Effective concentration against cAMP release in CHO cells expressing human melan... 15357964
Melanocortin receptor 4 EC50 = 110.0 nM 6.96 Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as sti... 15615531
Melanocortin receptor 4 Ki = 270.0 nM 6.57 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-4 ... 15357964
Melanocortin receptor 4 Ki = 270.0 nM 6.57 Displacement of [125]NDP-MSH from human MC4 receptor expressed in HEK293 cells 15615531
Melanocortin receptor 4 Ki = 270.0 nM 6.57 Binding affinity to human MC4 receptor 18682322
Melanocortin receptor 5 Ki = 1200.0 nM 5.92 Displacement of [125I]NDP-MSH from HEK293 cells expressing human melanocortin-5 ... 15357964

Literature References

PubMed DOI Target Context # Activities
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 4 4
14552781 10.1016/s0960-894x(03)00796-0 Melanocortin receptor 4 3
15615531 10.1021/jm049278i Melanocortin receptor 4 3
14552781 10.1016/s0960-894x(03)00796-0 Melanocyte-stimulating hormone receptor 1
14552781 10.1016/s0960-894x(03)00796-0 Adrenocorticotropic hormone receptor 1
14552781 10.1016/s0960-894x(03)00796-0 Melanocortin receptor 3 1
14552781 10.1016/s0960-894x(03)00796-0 Melanocortin receptor 5 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocyte-stimulating hormone receptor 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 3 1
15357964 10.1016/j.bmcl.2004.06.059 Melanocortin receptor 5 1
15482933 10.1016/j.bmcl.2004.08.055 Cell line 1
18682322 10.1016/j.bmcl.2008.07.076 Melanocortin receptor 4 1

Data from ChEMBL 36 via Core Engine