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Compound Detail

CHEMBL1537016

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CC1(C)Cc2c(C#N)c(NCC3CCCO3)nc(-c3ccco3)c2CO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1537016
Phase Preclinical
Structure Type MOL
InChI Key PKIMSFACWMKGFN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
3.66
ALogP
6
HBA
1
HBD
80.3
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H23N3O3
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.20

Activity Summary

EC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 4.81 4.81 15600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 15600.0 nM 4.81 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits that enhance the survi... -

Data from ChEMBL 36 via Core Engine