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Compound Detail

CHEMBL1540929

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COc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c(O)c3ccccc23)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1540929
Phase Preclinical
Structure Type MOL
InChI Key AOLKNRLBWWDPIN-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.62
ALogP
7
HBA
3
HBD
117.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O4S2
MW 428.50
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.28

Activity Summary

IC50 7 meas. best 6.09
Kd 1 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Fascin
CHEMBL4523304
 IC50 6.09 6.09 807.0 2
Unchecked
CHEMBL612545
 IC50 6.09 6.09 807.0 1
Ephrin type-A receptor 4
CHEMBL1293259
 IC50 5.17 5.17 6770.0 1
Keap1/Nrf2
CHEMBL3038498
 Kd 5.17 5.17 6800.0 1
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
 IC50 5.11 5.11 7732.7 1
4T1
CHEMBL612589
 IC50 4.72 4.72 19000.0 1
MDA-MB-231
CHEMBL400
 IC50 4.7 4.7 20000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Fascin IC50 = 807.0 nM 6.09 Inhibition of GST-tagged recombinant human fascin 1 expressed in Escherichia col... -
Fascin IC50 = 807.0 nM 6.09 Chemical Library Screens and Analysis: About 150,000 compounds were screened. Th... -
Unchecked IC50 = 807.0 nM 6.09 High Throughput Inhibition Assay: A high throughput assay was developed to scree... -
Ephrin type-A receptor 4 IC50 = 6770.0 nM 5.17 PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... -
Keap1/Nrf2 Kd = 6800.0 nM 5.17 Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equ... 24417449
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 7732.69 nM 5.11 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
4T1 IC50 = 19000.0 nM 4.72 Antimigratory activity against mouse 4T1 cells assessed as inhibition of cell mi... -
MDA-MB-231 IC50 = 20000.0 nM 4.7 Antimigratory activity against human MDA-MB-231 cells assessed as inhibition of ... -

Literature References

PubMed DOI Target Context # Activities
24417449 10.1021/jm4017174 Keap1/Nrf2 1

Data from ChEMBL 36 via Core Engine