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Compound Detail

CHEMBL4575813

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O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4575813
Phase Preclinical
Structure Type MOL
InChI Key QZZCBJMHOODNJW-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

464.4
MW (Da)
4.92
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.18
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 C20H23Cl2N7O2
MW 464.36
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.59

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 8.7 8.7 2.0 2
Janus Kinase (JAK)
CHEMBL2363062
 IC50 8.4 8.4 4.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.12 8.12 7.6 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.0 8.0 10.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.85 7.85 14.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.03 7.03 94.0 1
Jurkat
CHEMBL397
 IC50 7.0 7.0 100.0 1
HEL
CHEMBL613888
 IC50 6.92 6.92 120.0 1
MOLT-4
CHEMBL614177
 IC50 6.92 6.92 120.0 1
K562
CHEMBL385
 IC50 6.5 6.5 320.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 2.0 nM 8.7 Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... 30901208
Histone deacetylase IC50 = 2.0 nM 8.7 Inhibition of HDAC (unknown origin) 34450497
Janus Kinase (JAK) IC50 = 4.0 nM 8.4 Inhibition of JAK (unknown origin) 34450497
Tyrosine-protein kinase JAK3 IC50 = 7.6 nM 8.12 Inhibition of recombinant human JAK3 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Tyrosine-protein kinase JAK1 IC50 = 10.0 nM 8.0 Inhibition of recombinant human JAK1 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Tyrosine-protein kinase JAK2 IC50 = 14.0 nM 7.85 Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Non-receptor tyrosine-protein kinase TYK2 IC50 = 94.0 nM 7.03 Inhibition of recombinant human TYK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Jurkat IC50 = 100.0 nM 7.0 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 30901208
HEL IC50 = 120.0 nM 6.92 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant assesse... 30901208
MOLT-4 IC50 = 120.0 nM 6.92 Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... 30901208
K562 IC50 = 320.0 nM 6.5 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 Histone deacetylase 2
30901208 10.1021/acs.jmedchem.8b01597 Tyrosine-protein kinase JAK2 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
34450497 10.1016/j.ejmech.2021.113768 Janus Kinase (JAK) 1
34450497 10.1016/j.ejmech.2021.113768 Histone deacetylase 1

Data from ChEMBL 36 via Core Engine