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Compound Detail

CHEMBL4848510

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CSc1ccc(/C=C/c2cc(/C=C3\Sc4ccccc4N3CCCN3CCOCC3)c3ccccc3[n+]2C)cc1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848510
Phase Preclinical
Structure Type MOL
InChI Key DROUWMZEXFQPRA-JRUHLWALSA-M
Parent Compound CHEMBL5028457
Active Moiety CHEMBL5028457
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

566.8
MW (Da)
7.19
ALogP
5
HBA
0
HBD
19.6
PSA (Ų)
0.17
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H36IN3OS2
MW 693.72
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.94

Activity Summary

IC50 6 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
16HBE14o-
CHEMBL4296395
 IC50 4.24 4.24 58020.0 1
PC-3
CHEMBL390
 IC50 4.04 4.04 91060.0 1
HeLa
CHEMBL399
 IC50 4.04 4.04 90260.0 1
HepG2
CHEMBL395
 IC50 4.02 4.02 96490.0 1
U-87 MG
CHEMBL614247
 IC50 4.01 4.01 96800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
16HBE14o- IC50 = 58020.0 nM 4.24 Cytotoxicity against human 16HBE14o- cells assessed as cell viability incubated ... 33559473
PC-3 IC50 = 91060.0 nM 4.04 Antiproliferative activity against human PC-3 cells assessed as reduction in cel... 33559473
HeLa IC50 = 90260.0 nM 4.04 Antiproliferative activity against human HeLa cells assessed as reduction in cel... 33559473
HepG2 IC50 = 96490.0 nM 4.02 Antiproliferative activity against human HepG2 cells assessed as reduction in ce... 33559473
U-87 MG IC50 = 96800.0 nM 4.01 Antiproliferative activity against human U87 cells assessed as reduction in cell... 33559473

Literature References

PubMed DOI Target Context # Activities
33559473 10.1021/acs.jmedchem.0c01656 quadruplex DNA 4
33559473 10.1021/acs.jmedchem.0c01656 Unchecked 2
33559473 10.1021/acs.jmedchem.0c01656 DNA 1
33559473 10.1021/acs.jmedchem.0c01656 rRNA 1
33559473 10.1021/acs.jmedchem.0c01656 PC-3 1
33559473 10.1021/acs.jmedchem.0c01656 HepG2 1
33559473 10.1021/acs.jmedchem.0c01656 MCF7 1
33559473 10.1021/acs.jmedchem.0c01656 U-87 MG 1
33559473 10.1021/acs.jmedchem.0c01656 HeLa 1
33559473 10.1021/acs.jmedchem.0c01656 16HBE14o- 1
33559473 10.1021/acs.jmedchem.0c01656 No relevant target 1

Data from ChEMBL 36 via Core Engine