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Compound Detail

CHEMBL4756920

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O=C(NCc1ncccc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756920
Phase Preclinical
Structure Type MOL
InChI Key LMGSSYZDNYAASB-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

604.1
MW (Da)
4.24
ALogP
6
HBA
1
HBD
113.5
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 C28H27ClFN3O5S2
MW 604.13
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 7.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 7.4 7.4 40.0 2
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.22 7.0167 60.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 4.167 mL.min-1.kg-1 Rattus norvegicus
CL 30.0 mL.min-1.kg-1 Rattus norvegicus
F 27.0 % Rattus norvegicus
T1/2 2.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 40.0 nM 7.4 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 40.0 nM 7.4 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 60.0 nM 7.22 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 90.0 nM 7.05 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 104.0 nM 6.98 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 104.0 nM 6.98 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 222.0 nM 6.65 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 8
32960053 10.1021/acs.jmedchem.0c01076 ADMET 4
32960053 10.1021/acs.jmedchem.0c01076 Rattus norvegicus 2
32960053 10.1021/acs.jmedchem.0c01076 No relevant target 1

Data from ChEMBL 36 via Core Engine