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Compound Detail

CHEMBL4449277

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CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449277
Phase Preclinical
Structure Type MOL
InChI Key BZIKDLPHKDIUHH-PCYHDRSOSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

475.6
MW (Da)
5.11
ALogP
5
HBA
3
HBD
69.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H37N3O3
MW 475.63
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness 1.32

Activity Summary

IC50 3 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 6.7 6.7 200.0 1
A549
CHEMBL392
 IC50 5.52 5.52 3000.0 1
HeLa
CHEMBL399
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 200.0 nM 6.7 Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... 31513408
A549 IC50 = 3000.0 nM 5.52 Cytotoxicity against human A549 cells assessed as reduction in cell viability in... 31513408
HeLa IC50 = 8200.0 nM 5.09 Cytotoxicity against human HeLa cells assessed as reduction in cell viability in... 31513408

Literature References

PubMed DOI Target Context # Activities
31513408 10.1021/acs.jnatprod.9b00670 A549 1
31513408 10.1021/acs.jnatprod.9b00670 HeLa 1
31513408 10.1021/acs.jnatprod.9b00670 SK-OV-3 1

Data from ChEMBL 36 via Core Engine