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Compound Detail

CHEMBL4540416

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O=C(/C=C/c1ccc(Cn2cc(Nc3ncc(Cl)c(Nc4ccc(F)cc4)n3)cn2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4540416
Phase Preclinical
Structure Type MOL
InChI Key JXCWYACGTXCGDU-BJMVGYQFSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

479.9
MW (Da)
4.52
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.17
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19ClFN7O2
MW 479.90
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.58

Activity Summary

IC50 9 meas. best 7.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.37 7.37 43.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.2 7.2 63.0 1
Histone deacetylase
CHEMBL2093865
 IC50 6.84 6.84 144.0 1
Jurkat
CHEMBL397
 IC50 6.82 6.82 150.0 1
MOLT-4
CHEMBL614177
 IC50 6.48 6.48 330.0 1
HEL
CHEMBL613888
 IC50 6.22 6.22 600.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.0 6.0 1000.0 1
K562
CHEMBL385
 IC50 5.99 5.99 1030.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 4.85 4.85 14100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 43.0 nM 7.37 Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Histone deacetylase 6 IC50 = 63.0 nM 7.2 Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 30901208
Histone deacetylase IC50 = 144.0 nM 6.84 Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... 30901208
Jurkat IC50 = 150.0 nM 6.82 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 30901208
MOLT-4 IC50 = 330.0 nM 6.48 Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... 30901208
HEL IC50 = 600.0 nM 6.22 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant assesse... 30901208
Histone deacetylase 2 IC50 = 1000.0 nM 6.0 Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 30901208
K562 IC50 = 1030.0 nM 5.99 Antiproliferative activity against human K562 cells assessed as reduction in cel... 30901208
Histone deacetylase 8 IC50 = 14100.0 nM 4.85 Inhibition of HDAC8 (unknown origin) using Boc-Lys(trifluoroacetyl)-AMC as subst... 30901208

Literature References

PubMed DOI Target Context # Activities
30901208 10.1021/acs.jmedchem.8b01597 Tyrosine-protein kinase JAK2 1
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 1
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 2 1
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 6 1
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 8 1
30901208 10.1021/acs.jmedchem.8b01597 HEL 1
30901208 10.1021/acs.jmedchem.8b01597 K562 1
30901208 10.1021/acs.jmedchem.8b01597 MOLT-4 1
30901208 10.1021/acs.jmedchem.8b01597 Jurkat 1

Data from ChEMBL 36 via Core Engine