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Compound Detail

CHEMBL4451298

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CNc1nc(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451298
Phase Preclinical
Structure Type MOL
InChI Key YCNKBPYTVIXQKU-UHFFFAOYSA-N
9
Targets
9
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

367.8
MW (Da)
2.57
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.29
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H22ClN7O2
MW 367.84
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.57

Activity Summary

IC50 9 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.82 7.82 15.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.54 7.54 29.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.44 7.44 36.0 1
Jurkat
CHEMBL397
 IC50 7.16 7.16 70.0 1
HEL
CHEMBL613888
 IC50 7.0 7.0 100.0 1
MOLT-4
CHEMBL614177
 IC50 6.96 6.96 110.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.72 6.72 190.0 1
K562
CHEMBL385
 IC50 6.23 6.23 590.0 1
Histone deacetylase 8
CHEMBL3192
 IC50 5.39 5.39 4070.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 15.0 nM 7.82 Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... 30901208
Histone deacetylase 6 IC50 = 29.0 nM 7.54 Inhibition of HDAC6 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 30901208
Tyrosine-protein kinase JAK2 IC50 = 36.0 nM 7.44 Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... 30901208
Jurkat IC50 = 70.0 nM 7.16 Antiproliferative activity against human Jurkat cells assessed as reduction in c... 30901208
HEL IC50 = 100.0 nM 7.0 Antiproliferative activity against HEL cells harboring JAK2 V617F mutant assesse... 30901208
MOLT-4 IC50 = 110.0 nM 6.96 Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... 30901208
Histone deacetylase 2 IC50 = 190.0 nM 6.72 Inhibition of HDAC2 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate prei... 30901208
K562 IC50 = 590.0 nM 6.23 Antiproliferative activity against human K562 cells assessed as reduction in cel... 30901208
Histone deacetylase 8 IC50 = 4070.0 nM 5.39 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 Histone deacetylase 2 2
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 6 2
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 8 1
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 1 1
30901208 10.1021/acs.jmedchem.8b01597 Histone deacetylase 3 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