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Compound Detail

CHEMBL1672354

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O[C@@](Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)(c1ccc(-n2cccn2)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1672354
Phase Preclinical
Structure Type MOL
InChI Key UJINBEQCDMOAHM-SFHVURJKSA-N
4
Targets
26
Activities
3
Assay Types
19
PK Parameters
15
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
4.47
ALogP
4
HBA
2
HBD
66.7
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18F6N4O
MW 444.38
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.32

Activity Summary

EC50 12 meas. best 9.68
IC50 9 meas. best 8.92
Ki 5 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL4080
 EC50 9.68 8.7275 0.2 4
Bombesin receptor subtype-3
CHEMBL1075140
 EC50 9.38 8.226 0.4 5
Bombesin receptor subtype-3
CHEMBL1075111
 Ki 9.22 9.22 0.6 1
Bombesin receptor subtype-3
CHEMBL1075111
 IC50 8.92 8.92 1.2 1
Bombesin receptor subtype-3
CHEMBL1075140
 Ki 8.8 8.8 1.6 1
Unchecked
CHEMBL612545
 EC50 8.8 8.48 1.6 2
Bombesin receptor subtype-3
CHEMBL1075111
 EC50 8.66 8.66 2.2 1
Unchecked
CHEMBL612545
 Ki 8.62 8.31 2.4 2
Bombesin receptor subtype-3
CHEMBL4080
 Ki 8.43 8.43 3.7 1
Bombesin receptor subtype-3
CHEMBL1075140
 IC50 8.37 8.1167 4.3 3
Unchecked
CHEMBL612545
 IC50 8.19 7.745 6.5 2
Bombesin receptor subtype-3
CHEMBL4080
 IC50 7.63 7.39 23.6 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 1644.21 ng.hr.mL-1 Canis lupus familiaris
AUC 44.44 ng.hr.mL-1 Mus musculus
AUC 533.26 ng.hr.mL-1 Rattus norvegicus
AUC 355.5 ng.hr.mL-1 Macaca mulatta
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
CL 5.6 mL.min-1.kg-1 Canis lupus familiaris
CL 32.0 mL.min-1.kg-1 Mus musculus
CL 8.8 mL.min-1.kg-1 Macaca mulatta
F 64.0 % Rattus norvegicus
F 52.0 % Canis lupus familiaris
F 9.6 % Mus musculus
F 18.0 % Macaca mulatta
Fu 0.01 - Homo sapiens
Fu - - Rattus norvegicus
t1/2 - - Rattus norvegicus
T1/2 1.4 hr Canis lupus familiaris
T1/2 1.1 hr Mus musculus
T1/2 0.7 hr Rattus norvegicus
T1/2 1.0 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bombesin receptor subtype-3 EC50 = 0.2109 nM 9.68 Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells asse... 37272653
Bombesin receptor subtype-3 EC50 = 0.2931 nM 9.53 Agonist activity at human BB3 stably overexpressed in human NCI-H1299 cells asse... 37272653
Bombesin receptor subtype-3 EC50 = 0.4207 nM 9.38 Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed a... 37272653
Bombesin receptor subtype-3 Ki = 0.6 nM 9.22 Displacement of [3H]Bag-3 from rat BRS-3 24900253
Bombesin receptor subtype-3 IC50 = 1.2 nM 8.92 Displacement of [3H]Bag-3 from rat BRS-3 24900253
Unchecked EC50 = 1.6 nM 8.8 Agonist activity at dog BRS-3 expressed in HEK293AEQ cells assessed as induction... 24900253
Bombesin receptor subtype-3 Ki = 1.6 nM 8.8 Displacement of [3H]Bag-3 from mouse BRS-3 24900253
Bombesin receptor subtype-3 EC50 = 2.2 nM 8.66 Agonist activity at rat BRS-3 expressed in HEK293AEQ cells assessed as induction... 24900253
Unchecked Ki = 2.4 nM 8.62 Binding affinity to rhesus monkey BRS-3 24900253
Bombesin receptor subtype-3 EC50 = 2.992 nM 8.52 Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed a... 37272653
Bombesin receptor subtype-3 Ki = 3.7 nM 8.43 Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from huma... 24900253
Bombesin receptor subtype-3 IC50 = 4.256 nM 8.37 Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed a... 37272653
Bombesin receptor subtype-3 IC50 = 5.4 nM 8.27 Displacement of [3H]Bag-3 from mouse BRS-3 24900253
Unchecked IC50 = 6.5 nM 8.19 Binding affinity to dog BRS-3 24900253
Unchecked EC50 = 6.9 nM 8.16 Agonist activity at rhesus monkey BRS-3 expressed in HEK293AEQ cells assessed as... 24900253
Unchecked Ki = 9.9 nM 8.0 Binding affinity to dog BRS-3 24900253
Bombesin receptor subtype-3 EC50 = 13.46 nM 7.87 Agonist activity at endogenous mouse BB3 in mouse B16 cells assessed as increase... 37272653
Bombesin receptor subtype-3 EC50 = 14.0 nM 7.85 Agonist activity at human BRS3 expressed in CHO-K1 cells by IP-One HTRF assay 25497965
Bombesin receptor subtype-3 EC50 = 14.0 nM 7.85 Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as inducti... 24900253
Bombesin receptor subtype-3 IC50 = 19.41 nM 7.71 Agonist activity at mouse BB3 stably overexpressed in human HEK cells assessed a... 37272653

Literature References

PubMed DOI Target Context # Activities
37272653 10.1021/acs.jmedchem.3c00323 Bombesin receptor subtype-3 13
24900253 10.1021/ml100196d Bombesin receptor subtype-3 12
24900253 10.1021/ml100196d Mus musculus 11
24900253 10.1021/ml100196d Unchecked 8
24900253 10.1021/ml100196d Rattus norvegicus 5
24900253 10.1021/ml100196d Canis familiaris 5
24900253 10.1021/ml100196d Rhesus monkey 5
24900253 10.1021/ml100196d Plasma 2
25497965 10.1016/j.bmc.2014.11.018 Bombesin receptor subtype-3 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
24900253 10.1021/ml100196d Liver microsomes 1
24900253 10.1021/ml100196d Voltage-gated inwardly rectifying potassium channel KCNH2 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