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Compound Detail

CHEMBL1671874

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

Basic Information

ChEMBL ID CHEMBL1671874
Phase Preclinical
Structure Type MOL
InChI Key CTSDNKLOMIVPNV-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
8
PK Parameters
5
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.93
ALogP
4
HBA
2
HBD
66.7
PSA (Ų)
0.67
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 C20H21F3N4O
MW 390.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.24

Activity Summary

EC50 1 meas. best 7.85
IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bombesin receptor subtype-3
CHEMBL4080
 IC50 7.96 7.96 11.0 1
Bombesin receptor subtype-3
CHEMBL4080
 EC50 7.85 7.85 14.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 546.57 ng.hr.mL-1 Canis lupus familiaris
CL 52.0 mL.min-1.kg-1 Rattus norvegicus
CL 10.0 mL.min-1.kg-1 Canis lupus familiaris
F 29.0 % Canis lupus familiaris
Fu 0.032 - Homo sapiens
Fu - - Rattus norvegicus
t1/2 - - Rattus norvegicus
T1/2 0.3 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bombesin receptor subtype-3 IC50 = 11.0 nM 7.96 Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin (6-14) from huma... 24900253
Bombesin receptor subtype-3 EC50 = 14.0 nM 7.85 Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as inducti... 24900253

Literature References

PubMed DOI Target Context # Activities
24900253 10.1021/ml100196d Canis familiaris 4
24900253 10.1021/ml100196d Bombesin receptor subtype-3 3
24900253 10.1021/ml100196d Plasma 2
24900253 10.1021/ml100196d Liver microsomes 1
24900253 10.1021/ml100196d Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine