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Compound Detail

CHEMBL22055

SUFUGOLIX
🧪 Phase II
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🧪 Phase II
CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22055
Name SUFUGOLIX
Phase Phase II
Structure Type MOL
InChI Key UCQSBGOFELXYIN-UHFFFAOYSA-N

Known Names

Sufugolix Tak-013
4
Targets
102
Activities
2
Assay Types
9
PK Parameters
16
Publications
2
Known Names
1
Mechanisms

Molecular Properties

667.7
MW (Da)
6.52
ALogP
8
HBA
2
HBD
97.6
PSA (Ų)
0.16
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -golix

Extended Properties

Molecular Formula C36H31F2N5O4S
MW 667.74
Aromatic Rings 6
Heavy Atoms 48
NP-Likeness -1.50

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Gonadotropin-releasing hormone receptor antagonist ANTAGONIST Gonadotropin-releasing hormone receptor ✓ ✓

Activity Summary

IC50 101 meas. best 10.22
Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 10.22 8.6126 0.1 94
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 9.7 9.7 0.2 1
Gonadotropin-releasing hormone receptor
CHEMBL5647
 IC50 9.22 9.22 0.6 1
Unchecked
CHEMBL612545
 IC50 9.22 7.72 0.6 4
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 8.89 8.89 1.3 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 567.58 ng.hr.mL-1 Macaca fascicularis
AUC 567.58 ng.hr.mL-1 Macaca fascicularis
AUC 173.0 ng.hr.mL-1 Homo sapiens
AUC 2563.0 ng.hr.mL-1 Homo sapiens
Cmax 210.0 nM Macaca fascicularis
Cmax 210.0 nM Macaca fascicularis
Cmax 22.46 nM Homo sapiens
Cmax 410.34 nM Homo sapiens
Tmax 6.0 hr Macaca fascicularis

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 0.06 nM 10.22 Antagonist activity at human GnRH receptor expressed in CHO cells assessed as in... 21657270
Gonadotropin-releasing hormone receptor IC50 = 0.06 nM 10.22 Tested for inhibition of arachidonic acid(AA) release from CHO cells in Human 12502365
Gonadotropin-releasing hormone receptor IC50 = 0.1 nM 10.0 Antagonist concentration required to inhibit specific binding of [125I]leuprorel... 12502365
Gonadotropin-releasing hormone receptor IC50 = 0.1 nM 10.0 Binding affinity at human GnRH receptor 18419112
Gonadotropin-releasing hormone receptor IC50 = 0.1 nM 10.0 Displacement of [125I]leuprorelin from recombinant human GnRH receptor expressed... 21657270
Gonadotropin-releasing hormone receptor Ki = 0.2 nM 9.7 Binding affinity towards human gonadotropin-releasing hormone receptor 14505682
Gonadotropin-releasing hormone receptor IC50 = 0.3 nM 9.52 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H182A 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.4 nM 9.4 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR L117A 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.4 nM 9.4 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR N305A 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.4 nM 9.4 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E111A 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR H182E 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [His5, D-Tyr6]GnRH from GnRHR Y290L mutant expressed in COS7 cel... 17034124
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203E 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295K 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR E295A 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Y290L 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR Q189P 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S186D 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR K191E 16420049
Gonadotropin-releasing hormone receptor IC50 = 0.5 nM 9.3 Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203Q 16420049

Literature References

PubMed DOI Target Context # Activities
16420049 10.1021/jm0506928 Gonadotropin-releasing hormone receptor 77
17034124 10.1021/jm060580w Gonadotropin-releasing hormone receptor 27
12502365 10.1021/jm020180i Unchecked 12
21657270 10.1021/jm200216q Gonadotropin-releasing hormone receptor 8
12502365 10.1021/jm020180i Gonadotropin-releasing hormone receptor 5
18419112 10.1021/jm701249f Cynomolgus monkey 4
18419112 10.1021/jm701249f Homo sapiens 4
12502365 10.1021/jm020180i Cynomolgus monkey 3
18419112 10.1021/jm701249f Unchecked 3
14505682 10.1016/s0960-894x(03)00746-7 No relevant target 2
18419112 10.1021/jm701249f Gonadotropin-releasing hormone receptor 2
21657270 10.1021/jm200216q Unchecked 2
14505682 10.1016/s0960-894x(03)00746-7 Gonadotropin-releasing hormone receptor 1
21657270 10.1021/jm200216q No relevant target 1
21657270 10.1021/jm200216q Cytochrome P450 3A4 1
21657270 10.1021/jm200216q ADMET 1

Data from ChEMBL 36 via Core Engine