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Compound Detail

CHEMBL4749790

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COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3C3(CCN(C(C)=O)CC3)C2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4749790
Phase Preclinical
Structure Type MOL
InChI Key NSPKPBVUVFCVKY-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
6
PK Parameters
2
Publications
0
Known Names

Molecular Properties

582.1
MW (Da)
4.76
ALogP
5
HBA
1
HBD
96.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32ClN3O5S
MW 582.12
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.15

Activity Summary

IC50 6 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.82 7.44 15.0 4
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 7.54 7.505 29.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 46.67 mL.min-1.kg-1 Rattus norvegicus
CL 31.67 mL.min-1.kg-1 Rattus norvegicus
CL 78.33 mL.min-1.kg-1 Rattus norvegicus
F 1.3 % Rattus norvegicus
T1/2 0.82 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 15.0 nM 7.82 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 28.0 nM 7.55 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 29.0 nM 7.54 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 34.0 nM 7.47 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 41.0 nM 7.39 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 99.0 nM 7.0 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053

Literature References

PubMed DOI Target Context # Activities
32960053 10.1021/acs.jmedchem.0c01076 Gonadotropin-releasing hormone receptor 10
32960053 10.1021/acs.jmedchem.0c01076 ADMET 6

Data from ChEMBL 36 via Core Engine