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Compound Detail

CHEMBL1462994

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O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2c(c1)nc(S)n1c3ccccc3nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1462994
Phase Preclinical
Structure Type MOL
InChI Key QYJWKZILKVHCOR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.88
ALogP
7
HBA
2
HBD
65.8
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26N6OS
MW 482.61
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -1.81

Activity Summary

IC50 1 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ubiquitin-conjugating enzyme E2 N
CHEMBL6089
 IC50 6.08 6.08 829.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ubiquitin-conjugating enzyme E2 N IC50 = 829.0 nM 6.08 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of U... -

Data from ChEMBL 36 via Core Engine