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Compound Detail

CHEMBL5575335

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NC(=O)c1cccc2[nH]c(-c3ccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)cc3)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5575335
Phase Preclinical
Structure Type MOL
InChI Key FOWUOSHNILCZNQ-UHFFFAOYSA-N
10
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

476.5
MW (Da)
4.78
ALogP
5
HBA
5
HBD
138.9
PSA (Ų)
0.22
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H24N6O2
MW 476.54
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.11

Activity Summary

IC50 10 meas. best 10.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Poly [ADP-ribose] polymerase 1
CHEMBL3105
 IC50 10.66 10.66 0.0 1
Poly [ADP-ribose] polymerase 2
CHEMBL5366
 IC50 9.0 9.0 1.0 1
Histone deacetylase 1
CHEMBL325
 IC50 7.3 7.3 50.0 1
Histone deacetylase 2
CHEMBL1937
 IC50 6.83 6.83 147.0 1
Histone deacetylase 3
CHEMBL1829
 IC50 6.41 6.41 393.0 1
HL-60
CHEMBL383
 IC50 6.16 6.16 690.0 1
HH
CHEMBL2366310
 IC50 6.0 6.0 1010.0 1
MOLT-4
CHEMBL614177
 IC50 5.96 5.96 1090.0 1
K562
CHEMBL385
 IC50 5.92 5.92 1210.0 1
PC-3
CHEMBL390
 IC50 5.4 5.4 4010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Poly [ADP-ribose] polymerase 1 IC50 = 0.022 nM 10.66 Inhibition of PARP1 (unknown origin) using histone/NAD+ as substrates by NAD/NAD... 38776806
Poly [ADP-ribose] polymerase 2 IC50 = 1.0 nM 9.0 Inhibition of PARP2 (unknown origin) using histone/NAD+ as substrates by NAD/NAD... 38776806
Histone deacetylase 1 IC50 = 50.0 nM 7.3 Inhibition of HDAC1 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as... 38776806
Histone deacetylase 2 IC50 = 147.0 nM 6.83 Inhibition of HDAC2 (unknown origin) 38776806
Histone deacetylase 3 IC50 = 393.0 nM 6.41 Inhibition of HDAC3 (unknown origin) using p53 residues 379 to 382 [RHKK(Ac)] as... 38776806
HL-60 IC50 = 690.0 nM 6.16 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 38776806
HH IC50 = 1010.0 nM 6.0 Antiproliferative activity against human HH cells assessed as inhibition of cell... 38776806
MOLT-4 IC50 = 1090.0 nM 5.96 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 38776806
K562 IC50 = 1210.0 nM 5.92 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 38776806
PC-3 IC50 = 4010.0 nM 5.4 Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... 38776806

Literature References

PubMed DOI Target Context # Activities
38776806 10.1016/j.ejmech.2024.116507 HL-60 14
38776806 10.1016/j.ejmech.2024.116507 Unchecked 12
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 1 12
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 2 12
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 3 12
38776806 10.1016/j.ejmech.2024.116507 Polyamine deacetylase HDAC10 10
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 9 10
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 8 10
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 7 10
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 6 10
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 5 10
38776806 10.1016/j.ejmech.2024.116507 Histone deacetylase 4 10
38776806 10.1016/j.ejmech.2024.116507 Poly [ADP-ribose] polymerase 1 2
38776806 10.1016/j.ejmech.2024.116507 Poly [ADP-ribose] polymerase 2 2
38776806 10.1016/j.ejmech.2024.116507 SiHa 1
38776806 10.1016/j.ejmech.2024.116507 FaDu 1
38776806 10.1016/j.ejmech.2024.116507 MOLT-4 1
38776806 10.1016/j.ejmech.2024.116507 K562 1
38776806 10.1016/j.ejmech.2024.116507 HH 1
38776806 10.1016/j.ejmech.2024.116507 PC-3 1

Data from ChEMBL 36 via Core Engine