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Compound Detail

CHEMBL57394

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Nc1cccc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL57394
Phase Preclinical
Structure Type MOL
InChI Key RUFPHBVGCFYCNW-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

143.2
MW (Da)
2.42
ALogP
1
HBA
1
HBD
26.0
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H9N
MW 143.19
Aromatic Rings 2
Heavy Atoms 11
NP-Likeness -0.21

Activity Summary

IC50 1 meas.
Kd 1 meas. best 2.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kelch-like ECH-associated protein 1
CHEMBL2069156
 Kd 2.92 2.92 1200000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kelch-like ECH-associated protein 1 Kd = 1200000.0 nM 2.92 Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 ... 33818106

Literature References

PubMed DOI Target Context # Activities
33818106 10.1021/acs.jmedchem.0c02094 Kelch-like ECH-associated protein 1 2
28527406 10.1016/j.ejmech.2017.05.015 Histone acetyltransferase KAT8 2
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1-6 1
26832785 10.1016/j.bmcl.2016.01.063 NCI-H1299 1
15176077 10.1002/jps.20101 ATP-dependent translocase ABCB1 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2B15 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 2A1 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A9 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A7 1
2299644 10.1021/jm00164a049 Polycyclic aromatic hydrocarbon binding protein 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A4 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A3 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A10 1
10836148 10.1146/annurev.pharmtox.40.1.581 UDP-glucuronosyltransferase 1A1 1
3172126 10.1021/jm00118a010 Albumin 1
3172126 10.1021/jm00118a010 No relevant target 1
3172126 10.1021/jm00118a010 ADMET 1

Data from ChEMBL 36 via Core Engine