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Compound Detail

CHEMBL221955

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O=C(CCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc2cccnc12)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL221955
Phase Preclinical
Structure Type MOL
InChI Key UEGKDJGASMFKBQ-NRFANRHFSA-N
15
Targets
17
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

464.5
MW (Da)
3.92
ALogP
6
HBA
4
HBD
129.7
PSA (Ų)
0.19
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N4O5
MW 464.52
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.66

Activity Summary

IC50 17 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.84 7.84 14.5 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.41 7.0167 39.0 3
MM96L
CHEMBL614170
 IC50 7.37 7.37 43.0 1
SK-MEL-5
CHEMBL614922
 IC50 7.16 7.16 70.0 1
T47D
CHEMBL614361
 IC50 7.03 7.03 93.0 1
MCF7
CHEMBL387
 IC50 6.91 6.91 122.0 1
C180-13S
CHEMBL613540
 IC50 6.91 6.91 124.0 1
COLO 205
CHEMBL614561
 IC50 6.91 6.91 122.0 1
DU-145
CHEMBL613508
 IC50 6.88 6.88 131.0 1
SK-MEL-28
CHEMBL614919
 IC50 6.84 6.84 146.0 1
HOP-62
CHEMBL614643
 IC50 6.65 6.65 226.0 1
A549
CHEMBL392
 IC50 6.61 6.61 248.0 1
HT-29
CHEMBL384
 IC50 6.48 6.48 334.0 1
NFF
CHEMBL614198
 IC50 6.34 6.34 452.0 1
PC-3
CHEMBL390
 IC50 6.28 6.28 528.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 14.5 nM 7.84 Inhibition of human HDAC 1 17507219
NON-PROTEIN TARGET IC50 = 39.0 nM 7.41 Antiproliferative activity against mouse SC9 cells by MTS assay 17507219
MM96L IC50 = 43.0 nM 7.37 Antiproliferative activity against human MM96L cells 17181145
SK-MEL-5 IC50 = 70.0 nM 7.16 Antiproliferative activity against human SK-Mel-5 cells 17181145
T47D IC50 = 93.0 nM 7.03 Antiproliferative activity against human T-47D cells 17181145
NON-PROTEIN TARGET IC50 = 118.0 nM 6.93 Antiproliferative activity against human H520 cells 17181145
COLO 205 IC50 = 122.0 nM 6.91 Antiproliferative activity against human Colo205 cells 17181145
C180-13S IC50 = 124.0 nM 6.91 Antiproliferative activity against human C180-13S cells 17181145
MCF7 IC50 = 122.0 nM 6.91 Antiproliferative activity against human MCF7 cells 17181145
DU-145 IC50 = 131.0 nM 6.88 Antiproliferative activity against human DU145 cells 17181145
SK-MEL-28 IC50 = 146.0 nM 6.84 Antiproliferative activity against human SK-Mel-28 cells 17181145
NON-PROTEIN TARGET IC50 = 194.0 nM 6.71 Antiproliferative activity against human JAM cells 17181145
HOP-62 IC50 = 226.0 nM 6.65 Antiproliferative activity against human HOP62 cells 17181145
A549 IC50 = 248.0 nM 6.61 Antiproliferative activity against human A549 cells 17181145
HT-29 IC50 = 334.0 nM 6.48 Antiproliferative activity against human HT29 cells 17181145
NFF IC50 = 452.0 nM 6.34 Antiproliferative activity against human NFF cells 17181145
PC-3 IC50 = 528.0 nM 6.28 Antiproliferative activity against human PC3 cells 17181145

Literature References

PubMed DOI Target Context # Activities
17181145 10.1021/jm050214x NFF 12
17181145 10.1021/jm050214x HOP-62 2
17181145 10.1021/jm050214x SK-MEL-5 2
17181145 10.1021/jm050214x NON-PROTEIN TARGET 2
17181145 10.1021/jm050214x SK-MEL-28 1
17507219 10.1016/j.bmcl.2007.04.089 NON-PROTEIN TARGET 1
17507219 10.1016/j.bmcl.2007.04.089 Histone deacetylase 1 1
17181145 10.1021/jm050214x COLO 205 1
17181145 10.1021/jm050214x PC-3 1
17181145 10.1021/jm050214x C180-13S 1
17181145 10.1021/jm050214x T47D 1
17181145 10.1021/jm050214x MCF7 1
17181145 10.1021/jm050214x HT-29 1
17181145 10.1021/jm050214x DU-145 1
17181145 10.1021/jm050214x A549 1
17181145 10.1021/jm050214x Unchecked 1
17181145 10.1021/jm050214x MM96L 1

Data from ChEMBL 36 via Core Engine