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Compound Detail

CHEMBL474991

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CC(C)(C)c1ccc(-c2nc3c(N4CCN(Cc5ccc6nccnc6c5)CC4)cccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474991
Phase Preclinical
Structure Type MOL
InChI Key AVEVJMZJJJDOCI-UHFFFAOYSA-N
6
Targets
12
Activities
2
Assay Types
9
PK Parameters
16
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.79
ALogP
5
HBA
1
HBD
60.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32N6
MW 476.63
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.37

Activity Summary

IC50 9 meas. best 7.92
Ki 3 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Gonadotropin-releasing hormone receptor
CHEMBL1855
 IC50 7.92 7.735 12.0 4
Gonadotropin-releasing hormone receptor
CHEMBL3066
 IC50 7.15 6.8075 71.0 4
Substance-K receptor
CHEMBL2327
 Ki 6.48 6.48 330.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.28 6.28 528.4 1
Opioid receptors; mu/kappa/delta
CHEMBL2095181
 Ki 6.26 6.26 550.0 1
Histamine H2 receptor
CHEMBL1941
 Ki 6.07 6.07 850.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 447.0 ng.hr.mL-1 Rattus norvegicus
AUC 6637.0 ng.hr.mL-1 Rattus norvegicus
CL 38.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2796.72 nM Rattus norvegicus
F 74.0 % Rattus norvegicus
T1/2 0.2667 hr Rattus norvegicus
T1/2 2.7 hr Rattus norvegicus
T1/2 3.7 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Gonadotropin-releasing hormone receptor IC50 = 12.0 nM 7.92 Displacement of [D-Trp6]-GnRH from human recombinant GnRH receptor 19271735
Gonadotropin-releasing hormone receptor IC50 = 12.0 nM 7.92 Displacement of [125I]D-Trp6-GnRH from human recombinant GNRH receptor by scinti... 20236823
Gonadotropin-releasing hormone receptor IC50 = 28.0 nM 7.55 Antagonist activity at human GnRH receptor assessed as inhibition of [D-Trp6]-Gn... 19271735
Gonadotropin-releasing hormone receptor IC50 = 28.0 nM 7.55 Antagonist activity at human recombinant GNRH receptor assessed as inhibition of... 20236823
Gonadotropin-releasing hormone receptor IC50 = 71.0 nM 7.15 Displacement of [D-Trp6]-GnRH from rat recombinant GnRH receptor 19271735
Gonadotropin-releasing hormone receptor IC50 = 72.0 nM 7.14 Displacement of [125I]D-Trp6-GnRH from rat recombinant GNRH receptor by scintill... 20236823
Gonadotropin-releasing hormone receptor IC50 = 320.0 nM 6.5 Antagonist activity at rat recombinant GnRH receptor assessed as inhibition of [... 19271735
Substance-K receptor Ki = 330.0 nM 6.48 Inhibition of human neurokinin NK2 receptor 19271735
Gonadotropin-releasing hormone receptor IC50 = 360.0 nM 6.44 Antagonist activity at GNRH receptor in rat pituitary cells assessed as inhibiti... 20236823
Histone deacetylase 6 IC50 = 528.4 nM 6.28 Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi... -
Opioid receptors; mu/kappa/delta Ki = 550.0 nM 6.26 Inhibition of human non-selective opioid receptor 19271735
Histamine H2 receptor Ki = 850.0 nM 6.07 Inhibition of human histamine H2 receptor 19271735

Literature References

PubMed DOI Target Context # Activities
19271735 10.1021/jm801572m Rattus norvegicus 11
19271735 10.1021/jm801572m Gonadotropin-releasing hormone receptor 4
20236823 10.1016/j.bmcl.2010.02.099 Gonadotropin-releasing hormone receptor 4
- 10.6019/CHEMBL4808148 Histone deacetylase 6 4
19271735 10.1021/jm801572m Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
19271735 10.1021/jm801572m No relevant target 1
19271735 10.1021/jm801572m Liver microsomes 1
19271735 10.1021/jm801572m ADMET 1
19271735 10.1021/jm801572m Voltage-gated inwardly rectifying potassium channel KCNH2 1
19271735 10.1021/jm801572m Opioid receptors; mu/kappa/delta 1
19271735 10.1021/jm801572m Substance-K receptor 1
19271735 10.1021/jm801572m Histamine H2 receptor 1
20236823 10.1016/j.bmcl.2010.02.099 No relevant target 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine