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Compound Detail

CHEMBL4744312

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COc1cccc(Nc2nc3c(c(Oc4cccc(NC(=O)/C=C/C(C)C)c4)n2)CSCC3)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4744312
Phase Preclinical
Structure Type MOL
InChI Key AZEIJXBBKVCULT-ZHACJKMWSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

476.6
MW (Da)
5.96
ALogP
7
HBA
2
HBD
85.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N4O3S
MW 476.60
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.97

Activity Summary

IC50 3 meas. best 4.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.66 4.66 21840.0 1
A549
CHEMBL392
 IC50 4.6 4.6 25310.0 1
NCI-H1975
CHEMBL614348
 IC50 4.6 4.6 25110.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 21840.0 nM 4.66 Antiproliferation activity against human MCF7 cells assessed as reduction in cel... 32912435
A549 IC50 = 25310.0 nM 4.6 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
NCI-H1975 IC50 = 25110.0 nM 4.6 Antiproliferation activity against human NCI-H1975 cells harboring EGFR T790M/L8... 32912435

Literature References

PubMed DOI Target Context # Activities
32912435 10.1016/j.bmc.2020.115669 A549 1
32912435 10.1016/j.bmc.2020.115669 NCI-H1975 1
32912435 10.1016/j.bmc.2020.115669 HeLa 1
32912435 10.1016/j.bmc.2020.115669 MCF7 1
32912435 10.1016/j.bmc.2020.115669 L02 1
32912435 10.1016/j.bmc.2020.115669 Unchecked 1

Data from ChEMBL 36 via Core Engine