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Compound Detail

CHEMBL1800157

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COCCN(C)Cc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1800157
Phase Preclinical
Structure Type MOL
InChI Key HWPZRJVNQZIXSF-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
11
PK Parameters
6
Publications
0
Known Names

Molecular Properties

667.7
MW (Da)
3.77
ALogP
12
HBA
2
HBD
141.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H31F2N7O6S
MW 667.70
Aromatic Rings 5
Heavy Atoms 47
NP-Likeness -1.81

Activity Summary

IC50 6 meas. best 10.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 10.1 9.502 0.1 5
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.86 5.86 1370.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 603.73 ng.hr.mL-1 Rattus norvegicus
AUC 459.78 ng.hr.mL-1 Rattus norvegicus
CL 6.75 mL.min-1.kg-1 Homo sapiens
CL 15.8 mL.min-1.kg-1 Rattus norvegicus
CL 38.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 329.3 nM Rattus norvegicus
Cmax 1230.5 nM Rattus norvegicus
F 10.9 % Rattus norvegicus
T1/2 4.33 hr Rattus norvegicus
T1/2 2.6 hr Rattus norvegicus
Tmax 0.31 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.08 nM 10.1 Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... 21657270
Gonadotropin-releasing hormone receptor IC50 = 0.24 nM 9.62 Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... 21657270
Gonadotropin-releasing hormone receptor IC50 = 0.26 nM 9.59 Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... 21657270
Gonadotropin-releasing hormone receptor IC50 = 0.67 nM 9.17 Antagonist activity at human GnRH-R expressed in HEK293 cells assessed as change... 35998545
Gonadotropin-releasing hormone receptor IC50 = 0.94 nM 9.03 Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... 21657270
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 1370.0 nM 5.86 Inhibition of human recombinant hERG expressed in CHO-K1 cells assessed as inhib... 35998545

Literature References

PubMed DOI Target Context # Activities
35998545 10.1016/j.ejmech.2022.114679 ADMET 14
21657270 10.1021/jm200216q Gonadotropin-releasing hormone receptor 6
21657270 10.1021/jm200216q No relevant target 1
21657270 10.1021/jm200216q Cytochrome P450 3A4 1
35998545 10.1016/j.ejmech.2022.114679 Gonadotropin-releasing hormone receptor 1
35998545 10.1016/j.ejmech.2022.114679 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine