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Compound Detail

CHEMBL4740573

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COc1cc(NS(C)(=O)=O)ccc1-c1cc2c(N[C@H](CO)c3ccccc3)ncnc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740573
Phase Preclinical
Structure Type MOL
InChI Key LIIKVLQCCBBGGR-LJQANCHMSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.15
ALogP
7
HBA
4
HBD
129.2
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N5O4S
MW 453.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.52 9.52 0.3 1

Pharmacokinetic Data

Parameter Value Units Species
CL 8.91 mL.min-1.g-1 Homo sapiens
T1/2 2.583 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.3 nM 9.52 Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [... 27614407

Literature References

PubMed DOI Target Context # Activities
27614407 10.1016/j.ejmech.2016.08.068 ADMET 5
27614407 10.1016/j.ejmech.2016.08.068 Epidermal growth factor receptor 2
27614407 10.1016/j.ejmech.2016.08.068 No relevant target 1

Data from ChEMBL 36 via Core Engine