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Compound Detail

CHEMBL4472649

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CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)c1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472649
Phase Preclinical
Structure Type MOL
InChI Key COYGYHFILXAMSQ-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

514.8
MW (Da)
3.62
ALogP
6
HBA
4
HBD
139.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrClN3O5S
MW 514.79
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.94

Activity Summary

Kd 1 meas. best 7.16
Ki 1 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 Kd 7.16 7.16 69.0 1
WD repeat-containing protein 5
CHEMBL1075317
 Ki 6.97 6.97 107.0 1

Pharmacokinetic Data

Parameter Value Units Species
Fu 6e-06 - Not specified

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 Kd = 69.0 nM 7.16 Displacement of FITC-labelled DEEEIDVVSVE from N-terminal SUMO-fused 6His-tagged... 31724864
WD repeat-containing protein 5 Ki = 107.0 nM 6.97 Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant ... 38389889

Literature References

PubMed DOI Target Context # Activities
31724864 10.1021/acs.jmedchem.9b01411 WD repeat-containing protein 5 7
38389889 10.1039/d3md00605k Unchecked 5
38389889 10.1039/d3md00605k WD repeat-containing protein 5 3
31724864 10.1021/acs.jmedchem.9b01411 ADMET 2
31724864 10.1021/acs.jmedchem.9b01411 No relevant target 1
31724864 10.1021/acs.jmedchem.9b01411 Unchecked 1

Data from ChEMBL 36 via Core Engine