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Compound Detail

CHEMBL5182870

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Nc1ccccc1NC(=O)c1ccc(CN2CCC/C(=C\c3ccccn3)C2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182870
Phase Preclinical
Structure Type MOL
InChI Key NBUJRTVDQYEPKP-CAPFRKAQSA-N
21
Targets
21
Activities
1
Assay Types
27
PK Parameters
20
Publications
0
Known Names

Molecular Properties

412.5
MW (Da)
4.12
ALogP
4
HBA
2
HBD
88.3
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O2
MW 412.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.29

Activity Summary

IC50 21 meas. best 7.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 1
CHEMBL325
 IC50 7.07 7.07 84.9 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.78 6.78 168.0 1
TMD8
CHEMBL4296503
 IC50 6.51 6.51 310.0 1
Rec1
CHEMBL4483266
 IC50 6.48 6.48 330.0 1
MOLT-4
CHEMBL614177
 IC50 6.42 6.42 380.0 1
DOHH-2
CHEMBL2366181
 IC50 6.41 6.41 390.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.35 6.35 442.7 1
RS4-11
CHEMBL2366159
 IC50 6.33 6.33 470.0 1
CCRF-CEM
CHEMBL382
 IC50 6.32 6.32 480.0 1
SU-DHL-2
CHEMBL4523560
 IC50 6.29 6.29 510.0 1
786-0
CHEMBL613102
 IC50 6.22 6.22 600.0 1
HuT78
CHEMBL613978
 IC50 6.1 6.1 800.0 1
HCT-116
CHEMBL394
 IC50 5.94 5.94 1160.0 1
CWR22R
CHEMBL612657
 IC50 5.94 5.94 1140.0 1
NCI-H460
CHEMBL396
 IC50 5.8 5.8 1580.0 1
MDA-MB-231
CHEMBL400
 IC50 5.64 5.64 2290.0 1
HT-29
CHEMBL384
 IC50 5.62 5.62 2410.0 1
NCI-H441
CHEMBL1075542
 IC50 5.58 5.58 2620.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2850.0 1
SK-OV-3
CHEMBL614925
 IC50 5.5 5.5 3170.0 1
COLO-678
CHEMBL1075425
 IC50 5.1 5.1 8020.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1220.0 ng.hr.mL-1 Mus musculus
AUC 9710.0 ng.hr.mL-1 Mus musculus
AUC 1040.0 ng.hr.mL-1 Mus musculus
AUC 5180.0 ng.hr.mL-1 Mus musculus
AUC 9740.0 ng.hr.mL-1 Mus musculus
AUC 1230.0 ng.hr.mL-1 Mus musculus
AUC 9730.0 ng.hr.mL-1 Mus musculus
AUC 9770.0 ng.hr.mL-1 Mus musculus
CL 1.32 mL.min-1.g-1 Canis lupus familiaris
CL 1.7 mL.min-1.g-1 Homo sapiens
CL 14.1 mL.min-1.g-1 Macaca fascicularis
CL 13.2 mL.min-1.g-1 Rattus norvegicus
Cmax 7515.33 nM Mus musculus
Cmax 4121.31 nM Mus musculus
Cmax 35637.23 nM Mus musculus
Cmax 25940.02 nM Mus musculus
F 39.9 % Mus musculus
MRT 2.6 hr Mus musculus
MRT 0.805 hr Mus musculus
MRT 0.821 hr Mus musculus
MRT 1.51 hr Mus musculus
T1/2 13.28 hr Homo sapiens
T1/2 2.883 hr Mus musculus
T1/2 1.633 hr Macaca fascicularis
T1/2 17.92 hr Canis lupus familiaris
T1/2 1.75 hr Rattus norvegicus
T1/2 4.4 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 1 IC50 = 84.9 nM 7.07 Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as su... 34954594
Histone deacetylase 2 IC50 = 168.0 nM 6.78 Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as su... 34954594
TMD8 IC50 = 310.0 nM 6.51 Antiproliferative activity against human TMD8 cells incubated for 72 hrs by lumi... 34954594
Rec1 IC50 = 330.0 nM 6.48 Antiproliferative activity against human REC1 cells incubated for 72 hrs by lumi... 34954594
MOLT-4 IC50 = 380.0 nM 6.42 Antiproliferative activity against human MOLT-4 cells incubated for 72 hrs by lu... 34954594
DOHH-2 IC50 = 390.0 nM 6.41 Antiproliferative activity against human DOHH-2 cells incubated for 72 hrs by lu... 34954594
Histone deacetylase 3 IC50 = 442.7 nM 6.35 Inhibition of HDAC3 (unknown origin) using RHKK(Ac)AMC fluorogenic peptide as su... 34954594
RS4-11 IC50 = 470.0 nM 6.33 Antiproliferative activity against human RS4-11 cells incubated for 72 hrs by lu... 34954594
CCRF-CEM IC50 = 480.0 nM 6.32 Antiproliferative activity against human CCRF-CEM cells incubated for 72 hrs by ... 34954594
SU-DHL-2 IC50 = 510.0 nM 6.29 Antiproliferative activity against human SUDHL2 cells incubated for 72 hrs by lu... 34954594
786-0 IC50 = 600.0 nM 6.22 Antiproliferative activity against human 786-O cells incubated for 72 hrs by lum... 34954594
HuT78 IC50 = 800.0 nM 6.1 Antiproliferative activity against human HuT78 cells incubated for 72 hrs by lum... 34954594
HCT-116 IC50 = 1160.0 nM 5.94 Antiproliferative activity against human HCT-116 cells incubated for 72 hrs by l... 34954594
CWR22R IC50 = 1140.0 nM 5.94 Antiproliferative activity against human 22Rv1 cells incubated for 72 hrs by lum... 34954594
NCI-H460 IC50 = 1580.0 nM 5.8 Antiproliferative activity against human NCI-H460 cells incubated for 72 hrs by ... 34954594
MDA-MB-231 IC50 = 2290.0 nM 5.64 Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... 34954594
HT-29 IC50 = 2410.0 nM 5.62 Antiproliferative activity against human HT-29 cells incubated for 72 hrs by lum... 34954594
NCI-H441 IC50 = 2620.0 nM 5.58 Antiproliferative activity against human NCI-H441 cells incubated for 72 hrs by ... 34954594
A549 IC50 = 2850.0 nM 5.54 Antiproliferative activity against human A549 cells incubated for 72 hrs by lumi... 34954594
SK-OV-3 IC50 = 3170.0 nM 5.5 Antiproliferative activity against human SK-OV-3 cells incubated for 72 hrs by l... 34954594

Literature References

PubMed DOI Target Context # Activities
34954594 10.1016/j.ejmech.2021.114049 ADMET 30
34954594 10.1016/j.ejmech.2021.114049 TMD8 23
34954594 10.1016/j.ejmech.2021.114049 Histone deacetylase 2 3
34954594 10.1016/j.ejmech.2021.114049 Histone deacetylase 1 3
34954594 10.1016/j.ejmech.2021.114049 Histone deacetylase 3 3
34954594 10.1016/j.ejmech.2021.114049 A549 2
34954594 10.1016/j.ejmech.2021.114049 Unchecked 2
34954594 10.1016/j.ejmech.2021.114049 HCT-116 2
34954594 10.1016/j.ejmech.2021.114049 MDA-MB-231 2
34954594 10.1016/j.ejmech.2021.114049 NCI-H460 1
34954594 10.1016/j.ejmech.2021.114049 SK-OV-3 1
34954594 10.1016/j.ejmech.2021.114049 HT-29 1
34954594 10.1016/j.ejmech.2021.114049 COLO-678 1
34954594 10.1016/j.ejmech.2021.114049 NCI-H441 1
34954594 10.1016/j.ejmech.2021.114049 CWR22R 1
34954594 10.1016/j.ejmech.2021.114049 786-0 1
34954594 10.1016/j.ejmech.2021.114049 DOHH-2 1
34954594 10.1016/j.ejmech.2021.114049 CCRF-CEM 1
34954594 10.1016/j.ejmech.2021.114049 SU-DHL-2 1
34954594 10.1016/j.ejmech.2021.114049 Rec1 1

Data from ChEMBL 36 via Core Engine