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Compound Detail

CHEMBL5759709

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N#CC(Cc1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccc3c(c2)CCCC3)cs1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5759709
Phase Preclinical
Structure Type MOL
InChI Key KALDDIBPLXMIJI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
4.42
ALogP
6
HBA
3
HBD
106.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N3O3S
MW 419.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Double-strand break repair protein MRE11
CHEMBL3308929
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Double-strand break repair protein MRE11 IC50 = 6000.0 nM 5.22 HTS Assay: The conditions of the assay are as follows:Microplate type: 1536 Well... -

Data from ChEMBL 36 via Core Engine