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Compound Detail

CHEMBL99216

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O=C(CCCCCCC(=O)c1ccc(N2CCN(c3ccccc3)CC2)cc1)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL99216
Phase Preclinical
Structure Type MOL
InChI Key UJCCTPWYHNNBCH-UHFFFAOYSA-N
10
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
4.04
ALogP
5
HBA
2
HBD
72.9
PSA (Ų)
0.27
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H31N3O3
MW 409.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.59

Activity Summary

IC50 11 meas. best 8.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 8.35 8.35 4.5 2
Unchecked
CHEMBL612545
 IC50 8.35 8.35 4.5 1
MDA-MB-231
CHEMBL400
 IC50 6.1 6.1 800.0 1
NCI-H446
CHEMBL612440
 IC50 6.0 6.0 1000.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1
SW48
CHEMBL614055
 IC50 5.6 5.6 2500.0 1
HCT-116
CHEMBL394
 IC50 5.4 5.4 4000.0 1
A549
CHEMBL392
 IC50 5.3 5.3 5000.0 1
DU-145
CHEMBL613508
 IC50 5.26 5.26 5500.0 1
T-24
CHEMBL614774
 IC50 5.16 5.16 7000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 4.5 nM 8.35 Inhibition against partially purified human histone deacetylase 1 (HDAC-1) 12061890
Histone deacetylase 1 IC50 = 4.5 nM 8.35 Inhibition of human HDAC1 19136179
Unchecked IC50 = 4.467 nM 8.35 Inhibition of HDAC 19136179
MDA-MB-231 IC50 = 800.0 nM 6.1 Inhibitory concentration required to reduce MDAmb 231 tumor cell growth by 50% i... 12061890
NCI-H446 IC50 = 1000.0 nM 6.0 Inhibitory concentration required to reduce H446 tumor cell growth by 50% in MTT... 12061890
MCF7 IC50 = 2000.0 nM 5.7 Inhibitory concentration required to reduce MCF-7 tumor cell growth by 50% in MT... 12061890
SW48 IC50 = 2500.0 nM 5.6 Inhibitory concentration required to reduce SW48 tumor cell growth by 50% in MTT... 12061890
HCT-116 IC50 = 4000.0 nM 5.4 Inhibitory concentration required to reduce HCT 116 tumor cell growth by 50% in ... 12061890
A549 IC50 = 5000.0 nM 5.3 Inhibitory concentration required to reduce A549 tumor cell growth by 50% in MTT... 12061890
DU-145 IC50 = 5500.0 nM 5.26 Inhibitory concentration required to reduce DU145 tumor cell growth by 50% in MT... 12061890
T-24 IC50 = 7000.0 nM 5.16 Inhibitory concentration required to reduce T24 tumor cell growth by 50% in MTT ... 12061890

Literature References

PubMed DOI Target Context # Activities
12061890 10.1021/jm020154k Histone deacetylase 1 1
12061890 10.1021/jm020154k T-24 1
12061890 10.1021/jm020154k HCT-116 1
12061890 10.1021/jm020154k SW48 1
12061890 10.1021/jm020154k A549 1
12061890 10.1021/jm020154k NCI-H446 1
12061890 10.1021/jm020154k DU-145 1
12061890 10.1021/jm020154k MDA-MB-231 1
12061890 10.1021/jm020154k MCF7 1
12061890 10.1021/jm020154k HMEC 1
19136179 10.1016/j.ejmech.2008.12.008 Histone deacetylase 1 1
19136179 10.1016/j.ejmech.2008.12.008 Unchecked 1

Data from ChEMBL 36 via Core Engine