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Compound Detail

CHEMBL4740709

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COc1ccc(S(=O)(=O)N2c3ccc(C(=O)NCc4ccccc4Cl)cc3C(C)(C)C2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740709
Phase Preclinical
Structure Type MOL
InChI Key KIJIVGJUSQHRON-UHFFFAOYSA-N
2
Targets
12
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

499.0
MW (Da)
5.15
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.51
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 C26H27ClN2O4S
MW 499.03
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.08

Activity Summary

IC50 12 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 6.44 5.9583 365.0 6
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 6.14 5.8933 726.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 51.67 mL.min-1.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 365.0 nM 6.44 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 568.0 nM 6.25 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 570.0 nM 6.24 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 730.0 nM 6.14 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 726.0 nM 6.14 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 1100.0 nM 5.96 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 1110.0 nM 5.96 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 1419.0 nM 5.85 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 1500.0 nM 5.82 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 1530.0 nM 5.82 Antagonist activity at human GnRH receptor expressed in CHO-K1 cells assessed as... 32960053
Gonadotropin-releasing hormone receptor IC50 = 4867.0 nM 5.31 Antagonist activity at rat GnRH receptor expressed in CHO-K1 cells assessed as i... 32960053
Gonadotropin-releasing hormone receptor IC50 = 6616.0 nM 5.18 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 16
32960053 10.1021/acs.jmedchem.0c01076 No relevant target 2
32960053 10.1021/acs.jmedchem.0c01076 ADMET 1

Data from ChEMBL 36 via Core Engine