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Compound Detail

CHEMBL4472475

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CN1c2ccccc2C(=O)N2CCn3c(cc4ccccc43)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4472475
Phase Preclinical
Structure Type MOL
InChI Key TVONGJUEQGKOIL-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

303.4
MW (Da)
3.25
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O
MW 303.36
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.56

Activity Summary

IC50 2 meas. best 4.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.67 4.67 21500.0 1
HCT-116
CHEMBL394
 IC50 4.32 4.32 47500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 21500.0 nM 4.67 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31880942
HCT-116 IC50 = 47500.0 nM 4.32 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31880942

Literature References

PubMed DOI Target Context # Activities
31880942 10.1021/acs.jmedchem.9b01626 HCT-116 1
31880942 10.1021/acs.jmedchem.9b01626 MDA-MB-435 1
31880942 10.1021/acs.jmedchem.9b01626 A549 1
31880942 10.1021/acs.jmedchem.9b01626 DNA topoisomerase 1 1
31880942 10.1021/acs.jmedchem.9b01626 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine