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Compound Detail

CHEMBL5184014

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CC(Oc1ccc(-c2ccc(C=CC(=O)O)cc2)cc1C12CC3CC(CC(C3)C1)C2)C(=O)NO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5184014
Phase Preclinical
Structure Type MOL
InChI Key PIJPEZHKJKJZHS-UHFFFAOYSA-N
12
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

461.6
MW (Da)
5.19
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31NO5
MW 461.56
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness 0.04

Activity Summary

IC50 16 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Z-138
CHEMBL4483276
 IC50 6.8 6.8 160.0 1
NB-4
CHEMBL614188
 IC50 6.64 6.64 230.0 1
NCI-H460
CHEMBL396
 IC50 6.58 6.58 260.0 1
THP-1
CHEMBL614245
 IC50 6.28 6.28 520.0 1
Unchecked
CHEMBL612545
 IC50 6.18 5.966 660.0 5
MDA-MB-436
CHEMBL4296465
 IC50 6.11 6.11 770.0 1
U2932
CHEMBL4296507
 IC50 6.11 6.11 770.0 1
A2780
CHEMBL614004
 IC50 6.02 6.02 950.0 1
Ramos
CHEMBL614629
 IC50 5.92 5.92 1200.0 1
MM473
CHEMBL4296472
 IC50 5.85 5.85 1400.0 1
L-428
CHEMBL2366233
 IC50 5.5 5.5 3200.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.08 5.08 8230.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Z-138 IC50 = 160.0 nM 6.8 Antiproliferative activity against human Z138 cells incubated for 24 hrs followe... 34772529
NB-4 IC50 = 230.0 nM 6.64 Antiproliferative activity against human NB-4 cells incubated for 24 hrs followe... 34772529
NCI-H460 IC50 = 260.0 nM 6.58 Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs fol... 34772529
THP-1 IC50 = 520.0 nM 6.28 Antiproliferative activity against human THP-1 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 660.0 nM 6.18 Antiproliferative activity against multi-drug resistant human A2780-DX cells inc... 34772529
Unchecked IC50 = 730.0 nM 6.14 Antiproliferative activity against human MM487 cells incubated for 24 hrs follow... 34772529
U2932 IC50 = 770.0 nM 6.11 Antiproliferative activity against human U2932 cells incubated for 24 hrs follow... 34772529
MDA-MB-436 IC50 = 770.0 nM 6.11 Antiproliferative activity against human MDA-MB-436 cells incubated for 24 hrs f... 34772529
A2780 IC50 = 950.0 nM 6.02 Antiproliferative activity against human A2780 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 1000.0 nM 6.0 Antiproliferative activity against human U-87 MG cells incubated for 24 hrs foll... 34772529
Ramos IC50 = 1200.0 nM 5.92 Antiproliferative activity against human Ramos cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 1400.0 nM 5.85 Antiproliferative activity against human MM432 cells incubated for 24 hrs follow... 34772529
MM473 IC50 = 1400.0 nM 5.85 Antiproliferative activity against human MM473 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 2200.0 nM 5.66 Antiproliferative activity against human H460-R9A cells incubated for 24 hrs fol... 34772529
L-428 IC50 = 3200.0 nM 5.5 Antiproliferative activity against human L-428 cells incubated for 24 hrs follow... 34772529
Histone deacetylase 11 IC50 = 8230.0 nM 5.08 Inhibition of HDAC11 (unknown origin) using fluorogenic peptide 382 RHKK(Ac)AM a... 34772529

Literature References

PubMed DOI Target Context # Activities
34772529 10.1016/j.ejmech.2021.113971 Unchecked 12
34772529 10.1016/j.ejmech.2021.113971 NCI-H460 8
34772529 10.1016/j.ejmech.2021.113971 A2780 6
34772529 10.1016/j.ejmech.2021.113971 MM473 5
34772529 10.1016/j.ejmech.2021.113971 Histone deacetylase 11 4
34772529 10.1016/j.ejmech.2021.113971 DNA polymerase alpha catalytic subunit 2
34772529 10.1016/j.ejmech.2021.113971 Ramos 1
34772529 10.1016/j.ejmech.2021.113971 L-428 1
34772529 10.1016/j.ejmech.2021.113971 U2932 1
34772529 10.1016/j.ejmech.2021.113971 Z-138 1
34772529 10.1016/j.ejmech.2021.113971 NB-4 1
34772529 10.1016/j.ejmech.2021.113971 THP-1 1
34772529 10.1016/j.ejmech.2021.113971 MDA-MB-436 1
34772529 10.1016/j.ejmech.2021.113971 Histone deacetylase 6 1
34772529 10.1016/j.ejmech.2021.113971 Histone deacetylase (HDAC1 and HDAC2) 1

Data from ChEMBL 36 via Core Engine