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Compound Detail

CHEMBL1914907

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O=C1Nc2ncccc2/C1=C/c1c[nH]c2ccc(F)cc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1914907
Phase Preclinical
Structure Type MOL
InChI Key FDPRPLGLZKQVDK-MLPAPPSSSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

279.3
MW (Da)
3.19
ALogP
2
HBA
2
HBD
57.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10FN3O
MW 279.27
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.80

Activity Summary

IC50 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 4.75 4.75 17800.0 1
K562
CHEMBL385
 IC50 4.52 4.52 30000.0 1
HL-60
CHEMBL383
 IC50 4.32 4.32 48000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 17800.0 nM 4.75 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 22019188
K562 IC50 = 30000.0 nM 4.52 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 22019188
HL-60 IC50 = 48000.0 nM 4.32 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 22019188

Literature References

PubMed DOI Target Context # Activities
22019188 10.1016/j.ejmech.2011.10.009 HepG2 1
22019188 10.1016/j.ejmech.2011.10.009 ADMET 1
22019188 10.1016/j.ejmech.2011.10.009 PC-3 1
22019188 10.1016/j.ejmech.2011.10.009 K562 1
22019188 10.1016/j.ejmech.2011.10.009 HL-60 1
22019188 10.1016/j.ejmech.2011.10.009 HCT-116 1
22019188 10.1016/j.ejmech.2011.10.009 A549 1

Data from ChEMBL 36 via Core Engine