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

CHEMBL4466059

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
O=C(CCCCCCn1cc(Nc2ncc(Cl)c(NC3CC3)n2)cn1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4466059
Phase Preclinical
Structure Type MOL
InChI Key JRQZWNGXFUQYOS-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

393.9
MW (Da)
3.10
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.26
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H24ClN7O2
MW 393.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.68

Activity Summary

IC50 9 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.7 8.7 2.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.3 8.3 5.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.92 7.92 12.0 1
Histone deacetylase
CHEMBL2093865
 IC50 7.89 7.89 13.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.85 7.85 14.0 1
Jurkat
CHEMBL397
 IC50 7.3 7.3 50.0 1
HEL
CHEMBL613888
 IC50 7.1 7.1 80.0 1
MOLT-4
CHEMBL614177
 IC50 6.82 6.82 150.0 1
K562
CHEMBL385
 IC50 6.42 6.42 380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 2.0 nM 8.7 Inhibition of recombinant human JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Tyrosine-protein kinase JAK2 IC50 = 5.0 nM 8.3 Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Non-receptor tyrosine-protein kinase TYK2 IC50 = 12.0 nM 7.92 Inhibition of recombinant human TYK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Histone deacetylase IC50 = 13.0 nM 7.89 Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... 30901208
Tyrosine-protein kinase JAK1 IC50 = 14.0 nM 7.85 Inhibition of recombinant human JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Jurkat IC50 = 50.0 nM 7.3 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 30901208
HEL IC50 = 80.0 nM 7.1 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant assesse... 30901208
MOLT-4 IC50 = 150.0 nM 6.82 Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... 30901208
K562 IC50 = 380.0 nM 6.42 Antiproliferative activity against human K562 cells assessed as reduction in cel... 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 Tyrosine-protein kinase JAK1 1
30901208 10.1021/acs.jmedchem.8b01597 Tyrosine-protein kinase JAK3 1
30901208 10.1021/acs.jmedchem.8b01597 Non-receptor tyrosine-protein kinase TYK2 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