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Compound Detail

CHEMBL3601827

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CCCNc1ccc2c(c1)C(=O)N1CCc3c([nH]c4ccccc34)C1O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601827
Phase Preclinical
Structure Type MOL
InChI Key OWSAJFVYRYUNEE-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

347.4
MW (Da)
4.08
ALogP
3
HBA
2
HBD
57.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N3O2
MW 347.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.47

Activity Summary

IC50 2 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.78 4.78 16700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 16700.0 nM 4.78 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 26226379

Literature References

PubMed DOI Target Context # Activities
26226379 10.1021/acs.jmedchem.5b00910 A549 1
26226379 10.1021/acs.jmedchem.5b00910 HCT-116 1
26226379 10.1021/acs.jmedchem.5b00910 MDA-MB-435 1

Data from ChEMBL 36 via Core Engine