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Compound Detail

CHEMBL195319

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O=C(NCCc1ccc(Oc2ccccc2)cc1)Nc1ccc2cnn(CCN3CCCC3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL195319
Phase Preclinical
Structure Type MOL
InChI Key ZYFROZAPTFMWIE-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names

Molecular Properties

469.6
MW (Da)
5.29
ALogP
5
HBA
2
HBD
71.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31N5O2
MW 469.59
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.70

Activity Summary

IC50 2 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Melanin-concentrating hormone receptor 1
CHEMBL4730
 IC50 7.46 7.46 34.3 1
Melanin-concentrating hormone receptor
CHEMBL2111437
 IC50 6.75 6.75 178.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.335 ug hr-1 g-1 Mus musculus
AUC - ug hr-1 g-1 Mus musculus
Cmax 183.14 nM Mus musculus
Cmax - ng g-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Melanin-concentrating hormone receptor 1 IC50 = 34.3 nM 7.46 Inhibitory concentration against mouse Melanin-concentrating hormone receptor 1 ... 15911251
Melanin-concentrating hormone receptor IC50 = 178.0 nM 6.75 Inhibition of Melanin-concentrating hormone (MCH) mediated [Ca2+] release in IMR... 15911251

Literature References

PubMed DOI Target Context # Activities
15911251 10.1016/j.bmcl.2005.03.114 ADMET 4
15911251 10.1016/j.bmcl.2005.03.114 Melanin-concentrating hormone receptor 1 1
15911251 10.1016/j.bmcl.2005.03.114 Melanin-concentrating hormone receptor 1

Data from ChEMBL 36 via Core Engine