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

CHEMBL4126314

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
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)nc2[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126314
Phase Preclinical
Structure Type MOL
InChI Key MNEWQRRQMLENPL-UHFFFAOYSA-N
12
Targets
13
Activities
2
Assay Types
3
PK Parameters
15
Publications
0
Known Names

Molecular Properties

487.5
MW (Da)
6.95
ALogP
4
HBA
3
HBD
82.7
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H20F3N5O
MW 487.49
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.52

Activity Summary

IC50 12 meas. best 6.49
Kd 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
1-phosphatidylinositol 3-phosphate 5-kinase
CHEMBL1938222
 Kd 6.94 6.94 115.0 1
A-375
CHEMBL613859
 IC50 6.49 6.49 326.0 1
MDA-MB-231
CHEMBL400
 IC50 6.11 5.955 780.0 2
HCT-116
CHEMBL394
 IC50 6.0 6.0 1008.0 1
HeLa
CHEMBL399
 IC50 6.0 6.0 1000.0 1
HepG2
CHEMBL395
 IC50 5.92 5.92 1197.0 1
SK-MEL-28
CHEMBL614919
 IC50 5.86 5.86 1370.0 1
BGC-823
CHEMBL614526
 IC50 5.8 5.8 1566.0 1
SK-MEL-30
CHEMBL1075577
 IC50 5.78 5.78 1662.0 1
A549
CHEMBL392
 IC50 5.72 5.72 1892.0 1
MDA-MB-435S
CHEMBL4483284
 IC50 5.64 5.64 2268.0 1
MCF7
CHEMBL387
 IC50 5.58 5.58 2611.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 36.5 mL.min-1.kg-1 Mus musculus
T1/2 8.74 hr Mus musculus
Vd 15.5 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
1-phosphatidylinositol 3-phosphate 5-kinase Kd = 115.0 nM 6.94 Binding affinity to PIKfyve (unknown origin) assessed as dissociation constant i... 38117948
A-375 IC50 = 326.0 nM 6.49 Antiproliferative activity against human A375 cells after 48 hrs by MTS assay 29878764
MDA-MB-231 IC50 = 780.0 nM 6.11 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 38117948
HCT-116 IC50 = 1008.0 nM 6.0 Antiproliferative activity against human HCT116 cells after 48 hrs by MTS assay 29878764
HeLa IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 38117948
HepG2 IC50 = 1197.0 nM 5.92 Antiproliferative activity against human HepG2 cells after 48 hrs by MTS assay 29878764
SK-MEL-28 IC50 = 1370.0 nM 5.86 Antiproliferative activity against human SK-MEL-28 cells after 48 hrs by MTS ass... 29878764
BGC-823 IC50 = 1566.0 nM 5.8 Antiproliferative activity against human BGC823 cells after 48 hrs by MTS assay 29878764
MDA-MB-231 IC50 = 1571.0 nM 5.8 Antiproliferative activity against human MDA-MB-231 cells after 48 hrs by MTS as... 29878764
SK-MEL-30 IC50 = 1662.0 nM 5.78 Antiproliferative activity against human SK-MEL-30 cells after 48 hrs by MTS ass... 29878764
A549 IC50 = 1892.0 nM 5.72 Antiproliferative activity against human A549 cells after 48 hrs by MTS assay 29878764
MDA-MB-435S IC50 = 2268.0 nM 5.64 Antiproliferative activity against human MDA-MB-435S cells after 48 hrs by MTS a... 29878764
MCF7 IC50 = 2611.0 nM 5.58 Antiproliferative activity against human MCF7 cells after 48 hrs by MTS assay 29878764

Literature References

PubMed DOI Target Context # Activities
29878764 10.1021/acs.jmedchem.8b00753 MDA-MB-231 26
29878764 10.1021/acs.jmedchem.8b00753 Mus musculus 4
38117948 10.1021/acs.jmedchem.3c01039 HeLa 4
38117948 10.1021/acs.jmedchem.3c01039 MDA-MB-231 3
29878764 10.1021/acs.jmedchem.8b00753 MCF-10A 1
29878764 10.1021/acs.jmedchem.8b00753 HepG2 1
29878764 10.1021/acs.jmedchem.8b00753 BGC-823 1
29878764 10.1021/acs.jmedchem.8b00753 HCT-116 1
29878764 10.1021/acs.jmedchem.8b00753 MCF7 1
29878764 10.1021/acs.jmedchem.8b00753 MDA-MB-435S 1
29878764 10.1021/acs.jmedchem.8b00753 A549 1
29878764 10.1021/acs.jmedchem.8b00753 SK-MEL-30 1
29878764 10.1021/acs.jmedchem.8b00753 SK-MEL-28 1
29878764 10.1021/acs.jmedchem.8b00753 A-375 1
38117948 10.1021/acs.jmedchem.3c01039 1-phosphatidylinositol 3-phosphate 5-kinase 1

Data from ChEMBL 36 via Core Engine