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Compound Detail

CHEMBL5745333

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COc1cccc(-c2csc(NC(=O)C(C#N)Cc3ccc(O)c(O)c3)n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5745333
Phase Preclinical
Structure Type MOL
InChI Key VWIDPFJPEVDGQC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

396.4
MW (Da)
2.95
ALogP
8
HBA
3
HBD
128.4
PSA (Ų)
0.55
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O4S
MW 396.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.11

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