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Compound Detail

CHEMBL505121

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CC(=O)N[C@@H](CCCCNC(=O)CSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL505121
Phase Preclinical
Structure Type MOL
InChI Key YGZKIOPJGFQDSR-QGSWMBNESA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

994.8
MW (Da)
-2.59
ALogP
21
HBA
12
HBD
447.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
28
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H53N10O19P3S
MW 994.81
Aromatic Rings 2
Heavy Atoms 64
NP-Likeness 0.21

Activity Summary

IC50 13 meas. best 8.49
Ki 2 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone acetyltransferase p300
CHEMBL3784
 IC50 8.49 6.7333 3.2 9
Histone acetyltransferase p300
CHEMBL3784
 Ki 7.72 7.72 19.0 1
CREB-binding protein/Histone acetyltransferase p300
CHEMBL3883300
 Ki 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 IC50 5.16 5.16 7000.0 1
Histone acetyltransferase KAT5
CHEMBL5750
 IC50 4.53 4.53 29750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone acetyltransferase p300 IC50 = 3.2 nM 8.49 Inhibition of human recombinant C-terminal GST-tagged p300 (1195 to 1673 residue... 26701186
CREB-binding protein/Histone acetyltransferase p300 Ki = 19.0 nM 7.72 Binding affinity to human p300/CBP using [14C]acetyl-CoA by slow binding inhibit... 18800048
Histone acetyltransferase p300 Ki = 19.0 nM 7.72 Inhibition of p300 (unknown origin) -
Histone acetyltransferase p300 IC50 = 50.0 nM 7.3 Inhibition of recombinant full length p300 (unknown origin) using N-terminal H4-... 26701186
Histone acetyltransferase p300 IC50 = 50.0 nM 7.3 Inhibition of p300 HAT domain (unknown origin) using Biotin-C6-GRGKGGKGLGKGGAK a... 28953875
Histone acetyltransferase p300 IC50 = 500.0 nM 6.3 Inhibition of full length recombinant human FLAG-tagged p300 expressed in baculo... 26701186
Histone acetyltransferase p300 IC50 = 500.0 nM 6.3 Inhibition of recombinant FLAG-tagged human P300 expressed in Baculovirus expres... 30297119
Histone acetyltransferase p300 IC50 = 500.0 nM 6.3 Inhibition of recombinant human p300 using [14C]acetyl-CoA as substrate measured... 31910017
Histone acetyltransferase p300 IC50 = 500.0 nM 6.3 Inhibition of N-terminal His-tagged human recombinant p300 catalytic domain (128... 32314924
Histone acetyltransferase p300 IC50 = 500.0 nM 6.3 Inhibition of recombinant p300 (unknown origin) using mixed histones and acetyl-... 35512565
Histone acetyltransferase p300 IC50 = 980.0 nM 6.01 Inhibition of recombinant p300 19114310
Unchecked IC50 = 7000.0 nM 5.16 Inhibition of His6x-tagged yeast recombinant Esa1 (105-445) expressed in Escheri... 19114310
Histone acetyltransferase KAT5 IC50 = 29750.0 nM 4.53 Inhibition of recombinant Tip60 (1-513) expressed in Escherichia coli BL21 (DE3)... 19114310

Literature References

PubMed DOI Target Context # Activities
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase p300 3
19114310 10.1016/j.bmc.2008.12.014 Unchecked 1
19114310 10.1016/j.bmc.2008.12.014 Histone acetyltransferase KAT5 1
19114310 10.1016/j.bmc.2008.12.014 Histone acetyltransferase p300 1
19114310 10.1016/j.bmc.2008.12.014 Histone acetyltransferase KAT2B 1
18800048 10.1038/nchembio.111 CREB-binding protein/Histone acetyltransferase p300 1
- 10.1039/C1MD00199J Histone acetyltransferase p300 1
26701186 10.1021/acs.jmedchem.5b01502 Histone acetyltransferase KAT2B 1
30297119 10.1016/j.bmc.2018.07.048 Histone acetyltransferase p300 1
31910017 10.1021/acs.jmedchem.9b01721 Histone acetyltransferase p300 1
32314924 10.1021/acs.jmedchem.9b02164 Histone acetyltransferase p300 1
35512565 10.1016/j.ejmech.2022.114407 Histone acetyltransferase p300 1
28953875 10.1038/nature24028 Histone acetyltransferase p300 1

Data from ChEMBL 36 via Core Engine