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

CHEMBL4437428

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
Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2ccncc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437428
Phase Preclinical
Structure Type MOL
InChI Key RVBGFRCCTOHYCF-FPYGCLRLSA-N
7
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
3.38
ALogP
4
HBA
3
HBD
97.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19FN4O2
MW 390.42
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.35

Activity Summary

IC50 11 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.48 7.48 33.0 1
K562
CHEMBL385
 IC50 6.85 6.71 140.0 2
Histone deacetylase 2
CHEMBL1937
 IC50 6.82 6.82 150.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.5 6.5 320.0 1
HL-60
CHEMBL383
 IC50 6.43 6.375 370.0 2
HEL
CHEMBL613888
 IC50 5.92 5.885 1200.0 2
HCT-116
CHEMBL394
 IC50 5.62 5.415 2400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 33.0 nM 7.48 Inhibition of recombinant full length human HDAC1 (1 to 482 residues) expressed ... 31938461
K562 IC50 = 140.0 nM 6.85 Antiproliferative activity against human K562 cells assessed as reduction in cel... 31938461
Histone deacetylase 2 IC50 = 150.0 nM 6.82 Inhibition of recombinant human C-terminal His-tagged HDAC2 expressed in baculov... 31938461
K562 IC50 = 270.0 nM 6.57 Antiproliferative activity against human K562 cells NAMPT deficient assessed as ... 31938461
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 320.0 nM 6.5 Inhibition of human recombinant C-terminal His-tagged HDAC3/NCOR2 (395 to 489 re... 31938461
HL-60 IC50 = 370.0 nM 6.43 Antiproliferative activity against human HL60 cells assessed as reduction in cel... 31938461
HL-60 IC50 = 480.0 nM 6.32 Antiproliferative activity against human HL60 cells NAMPT deficient assessed as ... 31938461
HEL IC50 = 1200.0 nM 5.92 Antiproliferative activity against human HEL cells assessed as reduction in cell... 31938461
HEL IC50 = 1400.0 nM 5.85 Antiproliferative activity against human HEL cells NAMPT deficient assessed as r... 31938461
HCT-116 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31938461
HCT-116 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human HCT116 cells NAMPT deficient assessed a... 31938461

Literature References

PubMed DOI Target Context # Activities
31938461 10.1021/acsmedchemlett.9b00407 HCT-116 2
31938461 10.1021/acsmedchemlett.9b00407 K562 2
31938461 10.1021/acsmedchemlett.9b00407 HL-60 2
31938461 10.1021/acsmedchemlett.9b00407 HEL 2
31938461 10.1021/acsmedchemlett.9b00407 Nicotinamide phosphoribosyltransferase 1
31938461 10.1021/acsmedchemlett.9b00407 Histone deacetylase 1 1
31938461 10.1021/acsmedchemlett.9b00407 Histone deacetylase 2 1
31938461 10.1021/acsmedchemlett.9b00407 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 1

Data from ChEMBL 36 via Core Engine