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Compound Detail

CHEMBL4290191

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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4290191
Phase Preclinical
Structure Type MOL
InChI Key WZSUYCUMWMYLBJ-YPXMTRNESA-N
21
Targets
25
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

895.9
MW (Da)
5.15
ALogP
15
HBA
5
HBD
214.0
PSA (Ų)
0.02
QED
3
Ro5 Violations
19
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C40H43BrN6O9S2
MW 895.85
Aromatic Rings 4
Heavy Atoms 58
NP-Likeness 0.54

Activity Summary

IC50 25 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polyamine deacetylase HDAC10
CHEMBL5103
 IC50 8.12 8.12 7.5 1
Unchecked
CHEMBL612545
 IC50 7.46 6.47 35.0 5
NB-4
CHEMBL614188
 IC50 7.33 7.33 47.0 1
CAPAN-1
CHEMBL614536
 IC50 7.3 7.3 50.0 1
JeKo-1
CHEMBL4296445
 IC50 7.22 7.22 60.0 1
OCI-Ly3
CHEMBL4523565
 IC50 7.0 7.0 100.0 1
U2932
CHEMBL4296507
 IC50 6.96 6.96 110.0 1
DU-145
CHEMBL613508
 IC50 6.96 6.96 110.0 1
Histone deacetylase 1
CHEMBL325
 IC50 6.82 6.82 150.0 1
NCI-H460
CHEMBL396
 IC50 6.77 6.77 170.0 1
A-431
CHEMBL614069
 IC50 6.75 6.75 180.0 1
A2780
CHEMBL614004
 IC50 6.66 6.66 220.0 1
KM-H2
CHEMBL2366250
 IC50 6.55 6.55 280.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.49 6.49 327.0 1
HeLa
CHEMBL399
 IC50 6.33 6.33 470.0 1
L-428
CHEMBL2366233
 IC50 6.22 6.22 600.0 1
HT-29
CHEMBL384
 IC50 6.18 6.18 660.0 1
Histone deacetylase 6
CHEMBL1865
 IC50 6.15 6.15 709.0 1
HepG2
CHEMBL395
 IC50 6.12 6.12 760.0 1
MM473
CHEMBL4296472
 IC50 5.72 5.72 1900.0 1
DG-75
CHEMBL2366199
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polyamine deacetylase HDAC10 IC50 = 7.55 nM 8.12 Inhibition of HDAC10 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to ... 29150335
Unchecked IC50 = 35.0 nM 7.46 Antiproliferative activity against human Mino cells after 72 hrs by MTT assay 29150335
NB-4 IC50 = 47.0 nM 7.33 Antiproliferative activity against human NB4 cells after 72 hrs by MTT assay 29150335
CAPAN-1 IC50 = 50.0 nM 7.3 Antiproliferative activity against human Capan1 cells after 72 hrs by SRB assay 29150335
JeKo-1 IC50 = 60.0 nM 7.22 Antiproliferative activity against human JeKo1 cells after 72 hrs by MTT assay 29150335
OCI-Ly3 IC50 = 100.0 nM 7.0 Antiproliferative activity against human OCI-LY3 cells after 72 hrs by MTT assay 29150335
U2932 IC50 = 110.0 nM 6.96 Antiproliferative activity against human U2932 cells after 72 hrs by MTT assay 29150335
DU-145 IC50 = 110.0 nM 6.96 Antiproliferative activity against human DU145 cells after 72 hrs by SRB assay 29150335
Unchecked IC50 = 130.0 nM 6.89 Antiproliferative activity against human MM487 cells at 10 uM after 72 hrs by MT... 29150335
Histone deacetylase 1 IC50 = 150.0 nM 6.82 Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2... 29150335
NCI-H460 IC50 = 170.0 nM 6.77 Antiproliferative activity against human NCI-H460 cells after 72 hrs by SRB assa... 29150335
A-431 IC50 = 180.0 nM 6.75 Antiproliferative activity against human A431 cells after 72 hrs by SRB assay 29150335
A2780 IC50 = 220.0 nM 6.66 Antiproliferative activity against human A2780 cells after 72 hrs by SRB assay 29150335
KM-H2 IC50 = 280.0 nM 6.55 Antiproliferative activity against human KM-H2 cells after 72 hrs by MTT assay 29150335
Unchecked IC50 = 300.0 nM 6.52 Antiproliferative activity against human Maver2 cells after 72 hrs by MTT assay 29150335
Histone deacetylase 2 IC50 = 327.0 nM 6.49 Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2... 29150335
HeLa IC50 = 470.0 nM 6.33 Antiproliferative activity against human HeLa cells after 72 hrs by SRB assay 29150335
L-428 IC50 = 600.0 nM 6.22 Antiproliferative activity against human L428 cells after 72 hrs by MTT assay 29150335
HT-29 IC50 = 660.0 nM 6.18 Antiproliferative activity against human HT-29 cells after 72 hrs by SRB assay 29150335
Histone deacetylase 6 IC50 = 709.0 nM 6.15 Inhibition of HDAC6 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2... 29150335

Literature References

PubMed DOI Target Context # Activities
29150335 10.1016/j.ejmech.2017.11.021 Unchecked 18
29150335 10.1016/j.ejmech.2017.11.021 MM473 14
29150335 10.1016/j.ejmech.2017.11.021 Histone deacetylase 6 12
29150335 10.1016/j.ejmech.2017.11.021 Histone deacetylase 1 11
29150335 10.1016/j.ejmech.2017.11.021 Histone deacetylase 2 11
29150335 10.1016/j.ejmech.2017.11.021 Histone deacetylase 4 11
29150335 10.1016/j.ejmech.2017.11.021 Polyamine deacetylase HDAC10 11
29150335 10.1016/j.ejmech.2017.11.021 Mus musculus 1
29150335 10.1016/j.ejmech.2017.11.021 A2780 1
29150335 10.1016/j.ejmech.2017.11.021 HepG2 1
29150335 10.1016/j.ejmech.2017.11.021 DU-145 1
29150335 10.1016/j.ejmech.2017.11.021 HT-29 1
29150335 10.1016/j.ejmech.2017.11.021 HeLa 1
29150335 10.1016/j.ejmech.2017.11.021 JeKo-1 1
29150335 10.1016/j.ejmech.2017.11.021 Histone deacetylase (HDAC1 and HDAC2) 1
29150335 10.1016/j.ejmech.2017.11.021 NB-4 1
29150335 10.1016/j.ejmech.2017.11.021 DG-75 1
29150335 10.1016/j.ejmech.2017.11.021 KM-H2 1
29150335 10.1016/j.ejmech.2017.11.021 L-428 1
29150335 10.1016/j.ejmech.2017.11.021 OCI-Ly3 1

Data from ChEMBL 36 via Core Engine