Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1914689

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cl.O=C1Nc2ccc(F)cc2/C1=C/c1ccc(C(=O)NCCN2CCCCC2)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1914689
Phase Preclinical
Structure Type MOL
InChI Key XHOCQKPOWZKXTL-AAKIMCHBSA-N
Parent Compound CHEMBL1963390
Active Moiety CHEMBL1963390
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
2.22
ALogP
4
HBA
3
HBD
94.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24ClFN4O3
MW 446.91
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 6 meas. best 5.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.02 5.02 9500.0 1
A549
CHEMBL392
 IC50 4.82 4.82 15200.0 1
HepG2
CHEMBL395
 IC50 4.72 4.72 18900.0 1
K562
CHEMBL385
 IC50 4.57 4.57 26800.0 1
PC-3
CHEMBL390
 IC50 4.55 4.55 28000.0 1
HL-60
CHEMBL383
 IC50 4.49 4.49 32700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 9500.0 nM 5.02 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 22019188
A549 IC50 = 15200.0 nM 4.82 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 22019188
HepG2 IC50 = 18900.0 nM 4.72 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 22019188
K562 IC50 = 26800.0 nM 4.57 Cytotoxicity against human K562 cells after 48 hrs by MTT assay 22019188
PC-3 IC50 = 28000.0 nM 4.55 Cytotoxicity against human PC3 cells after 48 hrs by MTT assay 22019188
HL-60 IC50 = 32700.0 nM 4.49 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