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Compound Detail

CHEMBL3623004

AZD-9496
Phase I
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Phase I
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3623004
Name AZD-9496
Phase Phase I
Structure Type MOL
InChI Key DFBDRVGWBHBJNR-BBNFHIFMSA-N

Known Names

Azd 9496 Azd-9496 Azd9496
6
Targets
22
Activities
1
Assay Types
9
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

442.5
MW (Da)
5.63
ALogP
2
HBA
2
HBD
56.3
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer

Flags

Chemical Probe

Extended Properties

Molecular Formula C25H25F3N2O2
MW 442.48
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.05

Indications

Breast Neoplasms

Activity Summary

IC50 22 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 10.4 9.855 0.0 2
Estrogen receptor
CHEMBL206
 IC50 9.86 9.2417 0.1 12
Progesterone receptor
CHEMBL208
 IC50 9.55 7.9233 0.3 3
Unchecked
CHEMBL612545
 IC50 9.43 9.2867 0.4 3
Glucocorticoid receptor
CHEMBL2034
 IC50 5.04 5.04 9200.0 1
Androgen receptor
CHEMBL1871
 IC50 4.52 4.52 30000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.28 mL.min-1.kg-1 Canis lupus familiaris
CL 1.0 mL.min-1.kg-1 Rattus norvegicus
CL 43.0 mL.min-1.kg-1 Mus musculus
F 79.0 % Canis lupus familiaris
F 63.0 % Rattus norvegicus
F 128.0 % Mus musculus
Fu 0.0037 - Rattus norvegicus
Fu 0.0026 - Homo sapiens
Fu 0.0026 - Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 0.03981 nM 10.4 Antiproliferative activity against human MCF7 cells 26407012
Estrogen receptor IC50 = 0.138 nM 9.86 Antagonist activity at ERalpha receptor in human MCF7 cells 26407012
Estrogen receptor IC50 = 0.18 nM 9.74 Induction of estrogen receptor degradation in human MCF7 cells 33035677
Estrogen receptor IC50 = 0.2 nM 9.7 Binding affinity to human wild type ERalpha ligand binding domain 37377342
Estrogen receptor IC50 = 0.2089 nM 9.68 Antagonist activity at ERalpha receptor in human MCF7 cells in presence of 0.25 ... 26407012
Estrogen receptor IC50 = 0.21 nM 9.68 Binding affinity to estrogen receptor (unknown origin) 33035677
Progesterone receptor IC50 = 0.2818 nM 9.55 Antagonist activity at progesterone receptor in human MCF cells assessed as estr... 26407012
Estrogen receptor IC50 = 0.3162 nM 9.5 Induction of ERalpha degradation in human MCF7 cells assessed as downregulation ... 31620239
Unchecked IC50 = 0.372 nM 9.43 LanthaScreen Competitive Binding Assay: Compounds were screened for their abilit... -
Unchecked IC50 = 0.372 nM 9.43 LanthaScreen Competitive Binding Assay: Compounds were screened for their abilit... -
MCF7 IC50 = 0.49 nM 9.31 Antiproliferative activity against human MCF7 cells assessed as cell growth inhi... 33035677
Estrogen receptor IC50 = 0.5 nM 9.3 Binding affinity to human ERalpha D538G mutant ligand binding domain 37377342
Estrogen receptor IC50 = 0.6 nM 9.22 Binding affinity to human ERalpha Y537S mutant ligand binding domain 37377342
Estrogen receptor IC50 = 0.6761 nM 9.17 Binding affinity to ERalpha receptor (unknown origin) 26407012
Estrogen receptor IC50 = 0.8 nM 9.1 Binding affinity to ERalpha receptor (unknown origin) 26407012
Estrogen receptor IC50 = 0.7943 nM 9.1 Displacement of fluorescent labelled fluormone ES2 from human recombinant GST ta... 31620239
Unchecked IC50 = 1.0 nM 9.0 LanthaScreen Competitive Binding Assay: Compounds were screened for their abilit... -
Progesterone receptor IC50 = 11.22 nM 7.95 Agonist activity at progesterone receptor in human MCF7 cells in presence of 0.2... 26407012
Estrogen receptor IC50 = 140.0 nM 6.85 MCF-7 ER Down Regulation Assay: The ability of compounds to down-regulate Estrog... -
Progesterone receptor IC50 = 540.0 nM 6.27 Binding affinity to progesterone receptor (unknown origin) 26407012

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5303304 U2OS 5
26407012 10.1021/acs.jmedchem.5b00984 Estrogen receptor 5
26407012 10.1021/acs.jmedchem.5b00984 Progesterone receptor 4
26407012 10.1021/acs.jmedchem.5b00984 MCF7 3
31620239 10.1021/acsmedchemlett.9b00370 Estrogen receptor 3
31620239 10.1021/acsmedchemlett.9b00370 ADMET 3
37377342 10.1021/acs.jmedchem.3c00136 Estrogen receptor 3
26407012 10.1021/acs.jmedchem.5b00984 Mus musculus 3
26407012 10.1021/acs.jmedchem.5b00984 Rattus norvegicus 3
26407012 10.1021/acs.jmedchem.5b00984 Canis familiaris 3
31620239 10.1021/acsmedchemlett.9b00370 No relevant target 2
26407012 10.1021/acs.jmedchem.5b00984 Hepatocyte 2
26407012 10.1021/acs.jmedchem.5b00984 Plasma 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
33035677 10.1016/j.bmcl.2020.127601 Estrogen receptor 2
26407012 10.1021/acs.jmedchem.5b00984 No relevant target 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL5303304 HEK-293T 2
26407012 10.1021/acs.jmedchem.5b00984 Glucocorticoid receptor 1

Data from ChEMBL 36 via Core Engine