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Compound Detail

CHEMBL381798

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O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381798
Phase Preclinical
Structure Type MOL
InChI Key AXTGDADPVWGFHK-SANMLTNESA-N
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

576.6
MW (Da)
4.45
ALogP
5
HBA
2
HBD
102.8
PSA (Ų)
0.38
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 C30H27F3N6O3
MW 576.58
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -0.98

Activity Summary

Ki 3 meas. best 5.66
IC50 2 meas. best 5.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1
CHEMBL2107838
 IC50 5.8 5.8 1580.0 1
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 IC50 5.8 5.8 1583.0 1
Calcitonin gene-related peptide type 1 receptor
CHEMBL3798
 Ki 5.66 5.655 2200.0 2
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1
CHEMBL2107838
 Ki 5.62 5.62 2370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 IC50 = 1580.0 nM 5.8 Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells me... 16527483
Calcitonin gene-related peptide type 1 receptor IC50 = 1583.0 nM 5.8 Activity at CGRP receptor assessed as inhibition of CGRP-stimulated cAMP product... 16889959
Calcitonin gene-related peptide type 1 receptor Ki = 2200.0 nM 5.66 Displacement of [125I]hCGRP from human CGRP receptor expressed in HEK293 cells c... 19010673
Calcitonin gene-related peptide type 1 receptor Ki = 2250.0 nM 5.65 Displacement of [125I]CGRP from human recombinant CGRP receptor 16889959
Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 Ki = 2370.0 nM 5.62 Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10... 16527483

Literature References

PubMed DOI Target Context # Activities
16527483 10.1016/j.bmcl.2006.02.051 Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 2
16889959 10.1016/j.bmcl.2006.07.044 Calcitonin gene-related peptide type 1 receptor 2
19010673 10.1016/j.bmcl.2008.10.106 Calcitonin gene-related peptide type 1 receptor 1

Data from ChEMBL 36 via Core Engine