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Compound Detail

CHEMBL5624856

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C=C(c1ccc(OC)c(OC(F)C(=O)NO)c1)c1cc(C)nc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5624856
Phase Preclinical
Structure Type MOL
InChI Key KTNKYIOGJFVNSI-UHFFFAOYSA-N
14
Targets
16
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
3.79
ALogP
5
HBA
2
HBD
80.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN2O4
MW 382.39
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.65

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
K562
CHEMBL385
 IC50 8.52 8.52 3.0 1
B16-F10
CHEMBL612656
 IC50 8.3 8.3 5.0 1
A2780
CHEMBL614004
 IC50 8.3 8.3 5.0 1
H22
CHEMBL614998
 IC50 8.1 8.1 8.0 1
MDA-MB-231
CHEMBL400
 IC50 7.96 7.96 11.0 1
A549
CHEMBL392
 IC50 7.77 7.77 17.0 1
MCF7
CHEMBL387
 IC50 7.44 7.44 36.0 1
HUVEC
CHEMBL613979
 IC50 6.72 6.72 192.0 1
HFL1
CHEMBL612547
 IC50 6.64 6.64 230.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.39 6.39 403.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.34 6.34 459.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.23 6.23 591.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 5.45 5.45 3552.0 1
Tubulin
CHEMBL2095182
 IC50 5.42 4.6233 3840.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
K562 IC50 = 3.0 nM 8.52 Antiproliferative activity against human K562 cells incubated for 72 hrs by MTT ... 37269670
B16-F10 IC50 = 5.0 nM 8.3 Antiproliferative activity against mouse B16-F10 cells incubated for 72 hrs by M... 37269670
A2780 IC50 = 5.0 nM 8.3 Antiproliferative activity against human A2780 cells incubated for 72 hrs by MTT... 37269670
H22 IC50 = 8.0 nM 8.1 Antiproliferative activity against mouse H22 cells incubated for 72 hrs by MTT a... 37269670
MDA-MB-231 IC50 = 11.0 nM 7.96 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 37269670
A549 IC50 = 17.0 nM 7.77 Antiproliferative activity against human A549 cells incubated for 72 hrs by MTT ... 37269670
MCF7 IC50 = 36.0 nM 7.44 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 37269670
HUVEC IC50 = 192.0 nM 6.72 Inhibition of tube formation in HUVEC cells incubated for 24 hrs by inverted mic... 37269670
HFL1 IC50 = 230.0 nM 6.64 Antiproliferative activity against human HFL1 cells incubated for 72 hrs by MTT ... 37269670
Histone deacetylase 1 IC50 = 403.0 nM 6.39 Inhibition of HDAC1 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Histone deacetylase 6 IC50 = 459.0 nM 6.34 Inhibition of HDAC6 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Histone deacetylase 2 IC50 = 591.0 nM 6.23 Inhibition of HDAC2 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Histone deacetylase 3 IC50 = 3552.0 nM 5.45 Inhibition of HDAC3 derived from human HeLa cell extract using Ac-Leu-Gly-Lys (A... 37269670
Tubulin IC50 = 3840.0 nM 5.42 Inhibition of tubulin (unknown origin) polymerization measured for 60 mins by ab... 37269670
Tubulin IC50 = 53760.0 nM 4.27 Inhibition of [3H]-colchicine binding to tubulin (unknown origin) at 1 uM relati... 37269670
Tubulin IC50 = 65430.0 nM 4.18 Inhibition of [3H]-colchicine binding to tubulin (unknown origin) at 5 uM relati... 37269670

Literature References

PubMed DOI Target Context # Activities
37269670 10.1016/j.ejmech.2023.115529 K562 40
37269670 10.1016/j.ejmech.2023.115529 ADMET 6
37269670 10.1016/j.ejmech.2023.115529 H22 6
37269670 10.1016/j.ejmech.2023.115529 Tubulin 4
37269670 10.1016/j.ejmech.2023.115529 MDA-MB-231 3
37269670 10.1016/j.ejmech.2023.115529 HUVEC 3
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 1 2
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 6 2
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 3 2
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 2 2
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 2
37269670 10.1016/j.ejmech.2023.115529 HFL1 1
37269670 10.1016/j.ejmech.2023.115529 Histone deacetylase 7 1
37269670 10.1016/j.ejmech.2023.115529 A2780 1
37269670 10.1016/j.ejmech.2023.115529 B16-F10 1
37269670 10.1016/j.ejmech.2023.115529 A549 1
37269670 10.1016/j.ejmech.2023.115529 MCF7 1

Data from ChEMBL 36 via Core Engine