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Compound Detail

CHEMBL4750969

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COc1ccc(Nc2nc3c(c(Oc4cccc(NC(=O)C=C(C)C)c4)n2)CSCC3)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4750969
Phase Preclinical
Structure Type MOL
InChI Key YQKNHRNJKKPLPV-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

463.6
MW (Da)
5.11
ALogP
8
HBA
2
HBD
98.3
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25N5O3S
MW 463.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.56

Activity Summary

IC50 3 meas. best 4.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.77 4.77 16830.0 1
MCF7
CHEMBL387
 IC50 4.65 4.65 22160.0 1
HeLa
CHEMBL399
 IC50 4.54 4.54 29160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 16830.0 nM 4.77 Antiproliferation activity against human A549 cells assessed as reduction in cel... 32912435
MCF7 IC50 = 22160.0 nM 4.65 Antiproliferation activity against human MCF7 cells assessed as reduction in cel... 32912435
HeLa IC50 = 29160.0 nM 4.54 Antiproliferation activity against human HeLa 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