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Compound Detail

CHEMBL5195471

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Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195471
Phase Preclinical
Structure Type MOL
InChI Key BLVQHYHDYFTPDV-UHFFFAOYSA-N
4
Targets
19
Activities
2
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

362.4
MW (Da)
3.97
ALogP
4
HBA
2
HBD
72.9
PSA (Ų)
0.51
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19FN4O
MW 362.41
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.36

Activity Summary

IC50 13 meas. best 7.1
Ki 6 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 Ki 7.89 7.025 13.0 2
Histone deacetylase 2
CHEMBL1937
 Ki 7.51 6.64 31.0 2
Histone deacetylase 1
CHEMBL325
 Ki 7.24 6.565 57.0 2
Histone deacetylase 3
CHEMBL1829
 IC50 7.1 7.1 80.0 1
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2)
CHEMBL2111363
 IC50 6.29 5.99 514.0 4
Histone deacetylase 2
CHEMBL1937
 IC50 5.79 5.59 1630.0 4
Histone deacetylase 1
CHEMBL325
 IC50 5.58 5.39 2660.0 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.6 hr Homo sapiens
T1/2 1.583 hr Homo sapiens
T1/2 2.183 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Ki = 13.0 nM 7.89 Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-termina... 35586419
Histone deacetylase 2 Ki = 31.0 nM 7.51 Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) assessed... 35586419
Histone deacetylase 1 Ki = 57.0 nM 7.24 Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) assessed ... 35586419
Histone deacetylase 3 IC50 = 80.0 nM 7.1 Inhibition of recombinant human HDAC3 preincubated with enzyme for 2 hrs followe... 35586419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 514.0 nM 6.29 Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-termina... 35586419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) Ki = 700.0 nM 6.16 Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-termina... 35586419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 1060.0 nM 5.97 Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-termina... 35586419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 1240.0 nM 5.91 Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-termina... 35586419
Histone deacetylase 1 Ki = 1300.0 nM 5.89 Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) assessed ... 35586419
Histone deacetylase 2 IC50 = 1630.0 nM 5.79 Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (A... 35586419
Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) IC50 = 1610.0 nM 5.79 Inhibition of full length C-terminal His-tagged HDAC3 (unknown origin)/N-termina... 35586419
Histone deacetylase 2 Ki = 1700.0 nM 5.77 Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) assessed... 35586419
Histone deacetylase 1 IC50 = 2660.0 nM 5.58 Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac... 35586419
Histone deacetylase 2 IC50 = 2740.0 nM 5.56 Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (A... 35586419
Histone deacetylase 2 IC50 = 2850.0 nM 5.54 Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (A... 35586419
Histone deacetylase 2 IC50 = 3350.0 nM 5.47 Inhibition of full length C-terminal FLAG-tagged HDAC2 (unknown origin) using (A... 35586419
Histone deacetylase 1 IC50 = 3730.0 nM 5.43 Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac... 35586419
Histone deacetylase 1 IC50 = 4660.0 nM 5.33 Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac... 35586419
Histone deacetylase 1 IC50 = 6000.0 nM 5.22 Inhibition of full length C-terminal His-tagged HDAC1 (unknown origin) using (Ac... 35586419

Literature References

PubMed DOI Target Context # Activities
35586419 10.1021/acsmedchemlett.1c00702 Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) 11
35586419 10.1021/acsmedchemlett.1c00702 Histone deacetylase 2 9
35586419 10.1021/acsmedchemlett.1c00702 Histone deacetylase 1 9
35586419 10.1021/acsmedchemlett.1c00702 Unchecked 6
35586419 10.1021/acsmedchemlett.1c00702 Histone deacetylase 3 1

Data from ChEMBL 36 via Core Engine