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Compound Detail

CHEMBL2142592

TALADEGIB
🧪 Phase II
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🧪 Phase II
CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2142592
Name TALADEGIB
Phase Phase II
Structure Type MOL
InChI Key SZBGQDXLNMELTB-UHFFFAOYSA-N

Known Names

LY-2940680 LY2940680 Taladegib
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
18
Publications
3
Known Names
5
Indications
1
Mechanisms

Molecular Properties

512.5
MW (Da)
4.93
ALogP
6
HBA
0
HBD
67.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -degib
USAN Year 2013

Extended Properties

Molecular Formula C26H24F4N6O
MW 512.51
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.75

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Smoothened homolog antagonist ANTAGONIST Protein smoothened ✓ ✓

Indications

Idiopathic Pulmonary Fibrosis Neoplasms Neoplasms Neoplasm Metastasis Small Cell Lung Carcinoma

Activity Summary

IC50 9 meas. best 8.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL6080
 IC50 8.93 8.775 1.2 2
Unchecked
CHEMBL612545
 IC50 8.65 8.425 2.3 2
Protein smoothened
CHEMBL5971
 IC50 8.38 7.39 4.2 2
Medulloblastoma cell
CHEMBL4296520
 IC50 7.36 7.36 43.5 1
Daoy
CHEMBL612519
 IC50 6.1 6.1 790.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 1.18 nM 8.93 Inhibition of SMO in mouse 3T3/HH FlashII-7 cells incubated for 36 hrs in presen... 36270113
Unchecked IC50 = 2.26 nM 8.65 Inhibition of hedgehog signaling pathway in mouse Light2 cells after 48 hrs by G... 29739714
Protein smoothened IC50 = 2.4 nM 8.62 Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc ass... 30108845
Protein smoothened IC50 = 4.17 nM 8.38 Inhibition of SMO D473H mutant receptor (unknown origin) assessed as inhibition ... 32063403
Unchecked IC50 = 6.3 nM 8.2 Inhibition of hedgehog signaling pathway in mouse NIH/3T3 Light2 cells by Gli-lu... 28688278
Medulloblastoma cell IC50 = 43.5 nM 7.36 Antiproliferative activity against Ptch+/- and p53-/- mouse medulloblastoma cell... 28688278
Protein smoothened IC50 = 400.0 nM 6.4 Antagonist activity at resistant Smo D473H mutant (unknown origin) in presence o... 33636537
Daoy IC50 = 790.0 nM 6.1 Antiproliferative activity against human DaOY cells incubated for 72 hrs by MTT ... 32063403
Daoy IC50 = 790.0 nM 6.1 Antiproliferative activity against human Daoy cells assessed as inhibition of ce... 33636537

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
28688278 10.1016/j.ejmech.2017.06.031 Medulloblastoma cell 2
29739714 10.1016/j.bmc.2018.04.058 Unchecked 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
36270113 10.1016/j.bmc.2022.117051 Unchecked 1
28688278 10.1016/j.ejmech.2017.06.031 Unchecked 1
36270113 10.1016/j.bmc.2022.117051 Mitogen-activated protein kinase 1 1
36270113 10.1016/j.bmc.2022.117051 Protein smoothened 1
33636537 10.1016/j.ejmech.2021.113268 Daoy 1
33636537 10.1016/j.ejmech.2021.113268 Protein smoothened 1
32063403 10.1016/j.bmc.2020.115354 A2058 1
32063403 10.1016/j.bmc.2020.115354 Daoy 1
32063403 10.1016/j.bmc.2020.115354 Protein smoothened 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
30108845 10.1039/C7MD00104E Protein smoothened 1
30108845 10.1039/C7MD00104E No relevant target 1

Data from ChEMBL 36 via Core Engine