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Compound Detail

CHEMBL5290567

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CC(C)n1cnc2c(-c3cccc(OCCCCC(=O)NO)c3)nc(N3CCOCC3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5290567
Phase Preclinical
Structure Type MOL
InChI Key XQNYYBJPTUSBJM-UHFFFAOYSA-N
15
Targets
15
Activities
1
Assay Types
1
PK Parameters
16
Publications
0
Known Names

Molecular Properties

454.5
MW (Da)
2.97
ALogP
9
HBA
2
HBD
114.6
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N6O4
MW 454.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.18

Activity Summary

IC50 15 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase
CHEMBL2093865
 IC50 7.46 7.46 35.0 1
PLC-PRF-5
CHEMBL1075561
 IC50 6.8 6.8 160.0 1
SNU-387
CHEMBL1075583
 IC50 6.8 6.8 160.0 1
K562
CHEMBL385
 IC50 6.8 6.8 160.0 1
MCF7
CHEMBL387
 IC50 6.8 6.8 160.0 1
PC-3
CHEMBL390
 IC50 6.8 6.8 160.0 1
HepG2
CHEMBL395
 IC50 6.8 6.8 160.0 1
SU-DHL-6
CHEMBL4296496
 IC50 6.8 6.8 160.0 1
MV4-11
CHEMBL613835
 IC50 6.8 6.8 160.0 1
Huh-7
CHEMBL614039
 IC50 6.8 6.8 160.0 1
MOLT-4
CHEMBL614177
 IC50 6.8 6.8 160.0 1
SNU-398
CHEMBL614454
 IC50 6.8 6.8 160.0 1
Raji
CHEMBL614628
 IC50 6.8 6.8 160.0 1
Ramos
CHEMBL614629
 IC50 6.8 6.8 160.0 1
SK-HEP1
CHEMBL614912
 IC50 6.8 6.8 160.0 1

Pharmacokinetic Data

Parameter Value Units Species
F 62.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase IC50 = 35.0 nM 7.46 Inhibition of HDAC (unknown origin) 32791404
MCF7 IC50 = 160.0 nM 6.8 Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by S... 32791404
PC-3 IC50 = 160.0 nM 6.8 Cytotoxicity against human PC-3 cells assessed as inhibition of cell growth by S... 32791404
MV4-11 IC50 = 160.0 nM 6.8 Cytotoxicity against human MV4-11 cells assessed as inhibition of cell growth by... 32791404
K562 IC50 = 160.0 nM 6.8 Cytotoxicity against human K562 cells assessed as inhibition of cell growth by S... 32791404
MOLT-4 IC50 = 160.0 nM 6.8 Cytotoxicity against human MOLT-4 cells assessed as inhibition of cell growth by... 32791404
Raji IC50 = 160.0 nM 6.8 Cytotoxicity against human Raji cells assessed as inhibition of cell growth by S... 32791404
Ramos IC50 = 160.0 nM 6.8 Cytotoxicity against human Ramos cells assessed as inhibition of cell growth by ... 32791404
SU-DHL-6 IC50 = 160.0 nM 6.8 Cytotoxicity against human SU-DHL-6 cells assessed as inhibition of cell growth ... 32791404
HepG2 IC50 = 160.0 nM 6.8 Cytotoxicity against human HepG2 cells assessed as inhibition of cell growth by ... 32791404
Huh-7 IC50 = 160.0 nM 6.8 Cytotoxicity against human Huh-7 cells assessed as inhibition of cell growth by ... 32791404
PLC-PRF-5 IC50 = 160.0 nM 6.8 Cytotoxicity against human PLC-PRF-5 cells assessed as inhibition of cell growth... 32791404
SK-HEP1 IC50 = 160.0 nM 6.8 Cytotoxicity against human SK-HEP1 cells assessed as inhibition of cell growth b... 32791404
SNU-387 IC50 = 160.0 nM 6.8 Cytotoxicity against human SNU-387 cells assessed as inhibition of cell growth b... 32791404
SNU-398 IC50 = 160.0 nM 6.8 Cytotoxicity against human SNU-398 cells assessed as inhibition of cell growth b... 32791404

Literature References

PubMed DOI Target Context # Activities
32791404 10.1016/j.ejmech.2020.112679 ADMET 2
32791404 10.1016/j.ejmech.2020.112679 MCF7 1
32791404 10.1016/j.ejmech.2020.112679 Histone deacetylase 1
32791404 10.1016/j.ejmech.2020.112679 PC-3 1
32791404 10.1016/j.ejmech.2020.112679 MV4-11 1
32791404 10.1016/j.ejmech.2020.112679 K562 1
32791404 10.1016/j.ejmech.2020.112679 MOLT-4 1
32791404 10.1016/j.ejmech.2020.112679 Raji 1
32791404 10.1016/j.ejmech.2020.112679 Ramos 1
32791404 10.1016/j.ejmech.2020.112679 SU-DHL-6 1
32791404 10.1016/j.ejmech.2020.112679 HepG2 1
32791404 10.1016/j.ejmech.2020.112679 Huh-7 1
32791404 10.1016/j.ejmech.2020.112679 PLC-PRF-5 1
32791404 10.1016/j.ejmech.2020.112679 SK-HEP1 1
32791404 10.1016/j.ejmech.2020.112679 SNU-387 1
32791404 10.1016/j.ejmech.2020.112679 SNU-398 1

Data from ChEMBL 36 via Core Engine