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Compound Detail

CHEMBL424864

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O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL424864
Phase Preclinical
Structure Type MOL
InChI Key FJVIXLDHHTWOCN-MHZLTWQESA-N
2
Targets
5
Activities
3
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

590.6
MW (Da)
4.98
ALogP
4
HBA
2
HBD
97.3
PSA (Ų)
0.45
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 C31H29F3N6O3
MW 590.61
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.73

Activity Summary

IC50 2 meas. best 7.47
Ki 2 meas. best 7.36
Kd 1 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 7.47 7.47 34.0 1
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1
CHEMBL2107838
 IC50 7.42 7.42 38.0 1
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1
CHEMBL2107838
 Ki 7.36 7.36 44.0 1
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 7.32 7.32 48.0 1
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1
CHEMBL2107838
 Kd 7.1 7.1 79.4 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 240.0 nM Rattus norvegicus
F 10.0 % Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin gene-related peptide type 1 receptor IC50 = 34.0 nM 7.47 Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP product... 16889959
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 IC50 = 38.0 nM 7.42 Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells me... 16527483
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 Ki = 44.0 nM 7.36 Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10... 16527483
Calcitonin gene-related peptide type 1 receptor Ki = 48.0 nM 7.32 Displacement of [125I]CGRP from human recombinant CGRP receptor 16889959
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 Kd = 79.43 nM 7.1 Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells me... 16527483

Literature References

PubMed DOI Target Context # Activities
16527483 10.1016/j.bmcl.2006.02.051 Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 4
16527483 10.1016/j.bmcl.2006.02.051 Rattus norvegicus 4
16889959 10.1016/j.bmcl.2006.07.044 Calcitonin gene-related peptide type 1 receptor 2
16527483 10.1016/j.bmcl.2006.02.051 Calcitonin-gene-related peptide receptor; CALCRL/RAMP1 1
16527483 10.1016/j.bmcl.2006.02.051 Adrenomedullin receptor AM1; CALCRL/RAMP2 1

Data from ChEMBL 36 via Core Engine