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Compound Detail

CHEMBL3765054

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CNC(=O)NC(=N)c1ccc(OCCCCCCCOc2ccc(C(=N)NC(=O)NC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3765054
Phase Preclinical
Structure Type MOL
InChI Key MHRCUJFWILOHPZ-UHFFFAOYSA-N
1
Targets
4
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
3.60
ALogP
6
HBA
6
HBD
148.4
PSA (Ų)
0.16
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34N6O4
MW 482.59
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.41

Activity Summary

EC50 2 meas.
IC50 1 meas.
Kd 1 meas. best 4.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein S100-B
CHEMBL3763006
 Kd 4.05 4.05 89500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein S100-B Kd = 89500.0 nM 4.05 Displacement of TAMRA-TRTK12 from recombinant rat calcium loaded S100-B by Nikol... 26727270

Literature References

PubMed DOI Target Context # Activities
26727270 10.1021/acs.jmedchem.5b01369 NON-PROTEIN TARGET 2
26727270 10.1021/acs.jmedchem.5b01369 Protein S100-B 2

Data from ChEMBL 36 via Core Engine