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Compound Detail

CHEMBL5207505

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O=C(O)C=Cc1ccc(-c2ccc(OCC(=O)NO)c(C34CC5CC(CC(C5)C3)C4)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5207505
Phase Preclinical
Structure Type MOL
InChI Key YJMADWAPLKRSFA-UHFFFAOYSA-N
13
Targets
17
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
4.80
ALogP
4
HBA
3
HBD
95.9
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H29NO5
MW 447.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness 0.01

Activity Summary

IC50 17 meas. best 7.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Z-138
CHEMBL4483276
 IC50 7.42 7.42 38.0 1
NB-4
CHEMBL614188
 IC50 6.75 6.75 180.0 1
NCI-H460
CHEMBL396
 IC50 6.6 6.6 250.0 1
Unchecked
CHEMBL612545
 IC50 6.39 5.722 410.0 5
THP-1
CHEMBL614245
 IC50 6.38 6.38 420.0 1
U2932
CHEMBL4296507
 IC50 6.28 6.28 520.0 1
A2780
CHEMBL614004
 IC50 6.22 6.22 600.0 1
MDA-MB-436
CHEMBL4296465
 IC50 6.19 6.19 640.0 1
Ramos
CHEMBL614629
 IC50 6.15 6.15 710.0 1
MDA-MB-231
CHEMBL400
 IC50 5.72 5.72 1900.0 1
L-428
CHEMBL2366233
 IC50 5.68 5.68 2100.0 1
Histone deacetylase 11
CHEMBL3310
 IC50 5.21 5.21 6090.0 1
MM473
CHEMBL4296472
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Z-138 IC50 = 38.0 nM 7.42 Antiproliferative activity against human Z138 cells incubated for 24 hrs followe... 34772529
NB-4 IC50 = 180.0 nM 6.75 Antiproliferative activity against human NB-4 cells incubated for 24 hrs followe... 34772529
NCI-H460 IC50 = 250.0 nM 6.6 Antiproliferative activity against human NCI-H460 cells incubated for 24 hrs fol... 34772529
Unchecked IC50 = 410.0 nM 6.39 Antiproliferative activity against multi-drug resistant human A2780-DX cells inc... 34772529
THP-1 IC50 = 420.0 nM 6.38 Antiproliferative activity against human THP-1 cells incubated for 24 hrs follow... 34772529
U2932 IC50 = 520.0 nM 6.28 Antiproliferative activity against human U2932 cells incubated for 24 hrs follow... 34772529
A2780 IC50 = 600.0 nM 6.22 Antiproliferative activity against human A2780 cells incubated for 24 hrs follow... 34772529
MDA-MB-436 IC50 = 640.0 nM 6.19 Antiproliferative activity against human MDA-MB-436 cells incubated for 24 hrs f... 34772529
Ramos IC50 = 710.0 nM 6.15 Antiproliferative activity against human Ramos cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 900.0 nM 6.05 Antiproliferative activity against human MM432 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 1100.0 nM 5.96 Antiproliferative activity against human U-87 MG cells incubated for 24 hrs foll... 34772529
MDA-MB-231 IC50 = 1900.0 nM 5.72 Antiproliferative activity against human MDA-MB-231 cells incubated for 24 hrs f... 34772529
L-428 IC50 = 2100.0 nM 5.68 Antiproliferative activity against human L-428 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 2800.0 nM 5.55 Antiproliferative activity against human H460-R9A cells incubated for 24 hrs fol... 34772529
Histone deacetylase 11 IC50 = 6090.0 nM 5.21 Inhibition of HDAC11 (unknown origin) using fluorogenic peptide 382 RHKK(Ac)AM a... 34772529
MM473 IC50 = 12000.0 nM 4.92 Antiproliferative activity against human MM473 cells incubated for 24 hrs follow... 34772529
Unchecked IC50 = 22000.0 nM 4.66 Antiproliferative activity against human MM487 cells incubated for 24 hrs follow... 34772529

Literature References

PubMed DOI Target Context # Activities
34772529 10.1016/j.ejmech.2021.113971 Unchecked 19
34772529 10.1016/j.ejmech.2021.113971 NCI-H460 9
34772529 10.1016/j.ejmech.2021.113971 MM473 7
34772529 10.1016/j.ejmech.2021.113971 Histone deacetylase 11 6
34772529 10.1016/j.ejmech.2021.113971 A2780 5
34772529 10.1016/j.ejmech.2021.113971 ADMET 3
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-231 1
34772529 10.1016/j.ejmech.2021.113971 MDA-MB-436 1
34772529 10.1016/j.ejmech.2021.113971 Histone deacetylase (HDAC1 and HDAC2) 1

Data from ChEMBL 36 via Core Engine