Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1600040

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC(C)Nc1nc(NC(C)C)nc(N(C#N)CCOc2ccc(Cl)cc2Cl)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1600040
Phase Preclinical
Structure Type MOL
InChI Key OAKVQEUFBQIFTE-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

424.3
MW (Da)
4.19
ALogP
8
HBA
2
HBD
99.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23Cl2N7O
MW 424.34
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.22

Activity Summary

EC50 1 meas. best 5.86
IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.86 5.86 1396.0 1
Unchecked
CHEMBL612545
 IC50 4.87 4.87 13506.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 1396.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... -
Unchecked IC50 = 13506.0 nM 4.87 PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM17: Fluorescence r... -

Data from ChEMBL 36 via Core Engine