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Compound Detail

CHEMBL303274

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CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL303274
Phase Preclinical
Structure Type MOL
InChI Key PJFKNTBUDOJUIM-KCRUJQDRSA-N
3
Targets
8
Activities
2
Assay Types
1
PK Parameters
14
Publications
0
Known Names

Molecular Properties

955.0
MW (Da)
7.30
ALogP
14
HBA
1
HBD
179.9
PSA (Ų)
0.17
QED
3
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C47H69Cl2N3O13
MW 954.98
Aromatic Rings 1
Heavy Atoms 65
NP-Likeness 0.78

Activity Summary

Ki 6 meas. best 9.2
Kd 2 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL3066
 Ki 9.2 9.19 0.6 3
Gonadotropin-releasing hormone receptor
CHEMBL3066
 Kd 8.8 8.8 1.6 1
Lutropin-choriogonadotropic hormone receptor
CHEMBL2456
 Kd 8.76 8.76 1.7 1
Gonadotropin-releasing hormone receptor
CHEMBL1855
 Ki 8.73 8.72 1.9 3

Pharmacokinetic Data

Parameter Value Units Species
F 15.2 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor Ki = 0.631 nM 9.2 Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist bi... 12127532
Gonadotropin-releasing hormone receptor Ki = 0.631 nM 9.2 Binding affinity at rat GnRH receptor 18419112
Gonadotropin-releasing hormone receptor Ki = 0.6761 nM 9.17 In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) re... 14971889
Gonadotropin-releasing hormone receptor Kd = 1.585 nM 8.8 Antagonist activity at rat GnRH receptor assessed as luteinizing hormone release... 18419112
Lutropin-choriogonadotropic hormone receptor Kd = 1.738 nM 8.76 In vitro binding ability against Luteinizing hormone-releasing hormone release i... 14971889
Gonadotropin-releasing hormone receptor Ki = 1.862 nM 8.73 Binding affinity against human luteinizing releasing hormone receptor cloned in ... 15006412
Gonadotropin-releasing hormone receptor Ki = 1.862 nM 8.73 In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) ... 14971889
Gonadotropin-releasing hormone receptor Ki = 1.995 nM 8.7 Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist bi... 12127532

Literature References

PubMed DOI Target Context # Activities
12127532 10.1016/s0960-894x(02)00370-0 Gonadotropin-releasing hormone receptor 2
14971889 10.1021/jm030418i Gonadotropin-releasing hormone receptor 2
18419112 10.1021/jm701249f Gonadotropin-releasing hormone receptor 2
12127532 10.1016/s0960-894x(02)00370-0 Rattus norvegicus 1
15006412 10.1016/j.bmcl.2003.12.059 Gonadotropin-releasing hormone receptor 1
15006412 10.1016/j.bmcl.2003.12.059 Staphylococcus aureus 1
15006412 10.1016/j.bmcl.2003.12.059 Staphylococcus epidermidis 1
15006412 10.1016/j.bmcl.2003.12.059 Micrococcus luteus 1
15006412 10.1016/j.bmcl.2003.12.059 Enterococcus faecium 1
15006412 10.1016/j.bmcl.2003.12.059 Streptococcus equinus 1
15006412 10.1016/j.bmcl.2003.12.059 Streptococcus agalactiae 1
15006412 10.1016/j.bmcl.2003.12.059 Streptococcus pyogenes 1
14971889 10.1021/jm030418i Lutropin-choriogonadotropic hormone receptor 1
18419112 10.1021/jm701249f Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine