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Compound Detail

CHEMBL5191361

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COc1cc2nc(N3CCN(CCCCCC(=O)NO)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5191361
Phase Preclinical
Structure Type MOL
InChI Key VSEYIEDVOXUHFM-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
2
PK Parameters
14
Publications
0
Known Names

Molecular Properties

591.8
MW (Da)
3.91
ALogP
10
HBA
3
HBD
115.3
PSA (Ų)
0.15
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H45N7O4
MW 591.76
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.05

Activity Summary

IC50 11 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase EHMT1
CHEMBL6031
 IC50 8.89 8.89 1.3 1
Histone deacetylase 6
CHEMBL1865
 IC50 7.89 7.89 13.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.05 7.05 89.0 1
A-431
CHEMBL614069
 IC50 5.62 5.62 2380.0 1
K562
CHEMBL385
 IC50 5.58 5.58 2600.0 1
HepG2
CHEMBL395
 IC50 5.56 5.56 2740.0 1
HeLa
CHEMBL399
 IC50 5.48 5.48 3340.0 1
HT-29
CHEMBL384
 IC50 5.16 5.16 6990.0 1
MDA-MB-231
CHEMBL400
 IC50 5.03 5.03 9300.0 1
HCT-116
CHEMBL394
 IC50 4.96 4.96 11050.0 1
L02
CHEMBL4296457
 IC50 4.4 4.4 39810.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 155.49 mL.min-1.kg-1 Rattus norvegicus
T1/2 0.2662 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase EHMT1 IC50 = 1.3 nM 8.89 Inhibition of GLP (unknown origin) 34847495
Histone deacetylase 6 IC50 = 13.0 nM 7.89 Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substra... 34847495
Histone deacetylase 1 IC50 = 89.0 nM 7.05 Inhibition of recombinant human HDAC1 expressed in baculovirus infection system ... 34847495
A-431 IC50 = 2380.0 nM 5.62 Antiproliferative activity against human A-431 cells measured after 72 hrs by MT... 34847495
K562 IC50 = 2600.0 nM 5.58 Antiproliferative activity against human K562 cells measured after 72 hrs by MTT... 34847495
HepG2 IC50 = 2740.0 nM 5.56 Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... 34847495
HeLa IC50 = 3340.0 nM 5.48 Antiproliferative activity against human HeLa cells measured after 72 hrs by MTT... 34847495
HT-29 IC50 = 6990.0 nM 5.16 Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... 34847495
MDA-MB-231 IC50 = 9300.0 nM 5.03 Antiproliferative activity against human MDA-MB-231 cells measured after 72 hrs ... 34847495
HCT-116 IC50 = 11050.0 nM 4.96 Antiproliferative activity against human HCT-116 cells measured after 72 hrs by ... 34847495
L02 IC50 = 39810.0 nM 4.4 Cytotoxicity against human HL7702 cells measured after 72 hrs by MTT assay 34847495

Literature References

PubMed DOI Target Context # Activities
34847495 10.1016/j.bmc.2021.116524 HepG2 42
34847495 10.1016/j.bmc.2021.116524 ADMET 6
34847495 10.1016/j.bmc.2021.116524 Histone-lysine N-methyltransferase EHMT1 2
34847495 10.1016/j.bmc.2021.116524 Histone deacetylase 1 1
34847495 10.1016/j.bmc.2021.116524 Histone deacetylase 6 1
34847495 10.1016/j.bmc.2021.116524 A-431 1
34847495 10.1016/j.bmc.2021.116524 HT-29 1
34847495 10.1016/j.bmc.2021.116524 HeLa 1
34847495 10.1016/j.bmc.2021.116524 K562 1
34847495 10.1016/j.bmc.2021.116524 MDA-MB-231 1
34847495 10.1016/j.bmc.2021.116524 HCT-116 1
34847495 10.1016/j.bmc.2021.116524 L02 1
34847495 10.1016/j.bmc.2021.116524 Histone deacetylase 1
34847495 10.1016/j.bmc.2021.116524 Unchecked 1

Data from ChEMBL 36 via Core Engine