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Compound Detail

CHEMBL4078963

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C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3cccs3)ccn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078963
Phase Preclinical
Structure Type MOL
InChI Key BFUCHXGIAWYULY-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.80
ALogP
7
HBA
3
HBD
91.9
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N5O2S2
MW 463.59
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

Activity Summary

EC50 2 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 EC50 7.08 7.08 84.0 1
A-431
CHEMBL614069
 EC50 5.13 5.13 7400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 EC50 = 84.0 nM 7.08 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 28603991
A-431 EC50 = 7400.0 nM 5.13 Antiproliferative activity against human A431 cells harboring wild type EGFR ass... 28603991

Literature References

PubMed DOI Target Context # Activities
28603991 10.1021/acs.jmedchem.7b00316 Epidermal growth factor receptor 3
28603991 10.1021/acs.jmedchem.7b00316 NCI-H1975 1
28603991 10.1021/acs.jmedchem.7b00316 A-431 1

Data from ChEMBL 36 via Core Engine