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Compound Detail

CHEMBL2031084

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COc1cc(C(=O)NC(=S)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2031084
Phase Preclinical
Structure Type MOL
InChI Key KVQVEZQDNHMQJV-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

465.5
MW (Da)
4.09
ALogP
6
HBA
3
HBD
97.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23N3O5S
MW 465.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

IC50 14 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein smoothened
CHEMBL5971
 IC50 6.55 6.328 281.0 5
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.47 5.265 338.0 4
Sonic hedgehog protein
CHEMBL5387
 IC50 6.19 6.125 650.0 2
Unchecked
CHEMBL612545
 IC50 6.19 6.19 650.0 1
C3H 10T1/2
CHEMBL614531
 IC50 6.05 6.05 900.0 1
HT-29
CHEMBL384
 IC50 5.18 5.18 6610.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein smoothened IC50 = 281.0 nM 6.55 Displacement of boron-dipyrromethene-cyclopamine from human smoothened receptor ... -
Protein smoothened IC50 = 300.0 nM 6.52 Displacement of BODIPY-labelled cyclopamine from human Smo receptor expressed in... 22268551
NON-PROTEIN TARGET IC50 = 338.0 nM 6.47 Antiproliferative activity against SAG-induced rat cerebellar granule cell precu... 22268551
Protein smoothened IC50 = 650.0 nM 6.19 Inhibition of Smo-mediated Hh signaling in human Shh-light2 cells by luciferase ... 22268551
Protein smoothened IC50 = 650.0 nM 6.19 Antagonist activity at Smo receptor 22268551
Sonic hedgehog protein IC50 = 650.0 nM 6.19 Inhibition of hedgehog signalling in mouse NIH3T3-Gli-luc cells after 48 hrs by ... -
Protein smoothened IC50 = 650.0 nM 6.19 Antagonist activity at Smo receptor (unknown origin) 29857275
Unchecked IC50 = 650.0 nM 6.19 Inhibition of Smo-mediated hedgehog signaling pathway in mouse C3H10T1/2 cells a... 30177379
Sonic hedgehog protein IC50 = 868.0 nM 6.06 Inhibition of hedgehog signalling in mouse C3H10T1/2 cells assessed as reduction... -
C3H 10T1/2 IC50 = 900.0 nM 6.05 Inhibition of SAG-induced differentiation of mouse mesenchymal pluripotent C3H10... 22268551
HT-29 IC50 = 6610.0 nM 5.18 Antiproliferative activity against human HT-29 cells assessed as cell growth inh... -
NON-PROTEIN TARGET IC50 = 8620.0 nM 5.06 Antiproliferative activity against human MGC803 cells assessed as cell growth in... -
NON-PROTEIN TARGET IC50 = 13760.0 nM 4.86 Antiproliferative activity against human MNK45 cells assessed as cell growth inh... -
NON-PROTEIN TARGET IC50 = 21230.0 nM 4.67 Antiproliferative activity against human SW620 cells assessed as cell growth inh... -

Literature References

PubMed DOI Target Context # Activities
22268551 10.1021/jm2013369 Protein smoothened 5
- 10.1039/C5MD00092K NON-PROTEIN TARGET 3
22268551 10.1021/jm2013369 C3H 10T1/2 2
22268551 10.1021/jm2013369 NON-PROTEIN TARGET 2
- 10.1039/C5MD00092K Sonic hedgehog protein 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1039/C5MD00092K Protein smoothened 1
- 10.1039/C5MD00092K HT-29 1
29857275 10.1016/j.ejmech.2018.05.035 Protein smoothened 1
30177379 10.1016/j.bmcl.2018.08.033 Unchecked 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine