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Compound Detail

CHEMBL3601675

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O=C1c2ccc(F)cc2OC2c3[nH]c4ccccc4c3CCN12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3601675
Phase Preclinical
Structure Type MOL
InChI Key LJVPFWBDYFEXJI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

308.3
MW (Da)
3.40
ALogP
2
HBA
1
HBD
45.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13FN2O2
MW 308.31
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.20

Activity Summary

IC50 3 meas. best 5.17

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.17 5.17 6700.0 1
A549
CHEMBL392
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 6700.0 nM 5.17 Cytotoxicity against human HCT116 cells after 72 hrs by MTT assay 26226379
A549 IC50 = 95000.0 nM 4.02 Cytotoxicity against human A549 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