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Compound Detail

CHEMBL4787084

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COc1ccc(Nc2nc3c(c(Oc4cccc(NC(=O)/C=C/C(C)C)c4)n2)CSCC3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787084
Phase Preclinical
Structure Type MOL
InChI Key WZFPETVNNCROFK-KPKJPENVSA-N
2
Targets
2
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 -1.04

Activity Summary

IC50 2 meas. best 4.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 4.64 4.64 22860.0 1
A549
CHEMBL392
 IC50 4.59 4.59 25910.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 22860.0 nM 4.64 Antiproliferation activity against human HeLa cells assessed as reduction in cel... 32912435
A549 IC50 = 25910.0 nM 4.59 Antiproliferation activity against human A549 cells assessed as reduction in cel... 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