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Compound Detail

CHEMBL501696

APRATOXIN A
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CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)O[C@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@H](C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](Cc3ccc(OC)cc3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL501696
Name APRATOXIN A
Phase Preclinical
Structure Type MOL
InChI Key KXUJXPZXILTXDA-CKIYSKEDSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

840.1
MW (Da)
5.28
ALogP
10
HBA
2
HBD
158.2
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C45H69N5O8S
MW 840.14
Aromatic Rings 1
Heavy Atoms 59
NP-Likeness 1.18

Activity Summary

IC50 10 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 8.85 8.85 1.4 1
HCT-116
CHEMBL394
 IC50 8.83 8.5333 1.5 3
NCI-H460
CHEMBL396
 IC50 8.6 8.6 2.5 1
HeLa
CHEMBL399
 IC50 8.0 8.0 10.0 1
U2OS
CHEMBL615023
 IC50 8.0 7.65 10.0 2
ADMET
CHEMBL612558
 IC50 7.22 6.485 60.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HT-29 IC50 = 1.4 nM 8.85 Antiproliferative activity against human HT29 cells after 48 hrs by MTT assay 18461997
HCT-116 IC50 = 1.49 nM 8.83 Inhibition of VEGF-A secretion in human HCT116 cells after 12 hrs 22081789
NCI-H460 IC50 = 2.5 nM 8.6 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 24016099
HCT-116 IC50 = 2.8 nM 8.55 Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... 28682609
HCT-116 IC50 = 5.97 nM 8.22 Cytotoxicity against human HCT116 cells after 48 hrs 22081789
HeLa IC50 = 10.0 nM 8.0 Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay 18461997
U2OS IC50 = 10.0 nM 8.0 Antiproliferative activity against human U2OS cells after 48 hrs by MTT assay 18461997
U2OS IC50 = 50.0 nM 7.3 Antiproliferative activity against human U2OS cells expressing constitutively ac... 16474387
ADMET IC50 = 60.0 nM 7.22 Cytotoxicity against activated human CD4+ T cells assessed as cell viability aft... 16474387
ADMET IC50 = 1800.0 nM 5.75 Cytotoxicity against resting human CD4+ T cell assessed as cell viability after ... 16474387

Literature References

PubMed DOI Target Context # Activities
16474387 10.1038/nchembio769 HT-29 62
16474387 10.1038/nchembio769 U2OS 53
16474387 10.1038/nchembio769 Fibroblast growth factor receptor 18
16474387 10.1038/nchembio769 Unchecked 12
22081789 10.1021/ml200176m Mus musculus 6
16474387 10.1038/nchembio769 ADMET 3
32182062 10.1021/acs.jnatprod.9b00826 HCT-116 2
16474387 10.1038/nchembio769 LOX IMVI 2
28682609 10.1021/acs.jmedchem.7b00833 Liver 2
28682609 10.1021/acs.jmedchem.7b00833 HCT-116 2
16474387 10.1038/nchembio769 SR 2
16474387 10.1038/nchembio769 NON-PROTEIN TARGET 2
22081789 10.1021/ml200176m HCT-116 2
16474387 10.1038/nchembio769 SF-539 2
16474387 10.1038/nchembio769 SF-295 2
16474387 10.1038/nchembio769 HOP-92 1
16474387 10.1038/nchembio769 K562 1
16474387 10.1038/nchembio769 MOLT-4 1
16474387 10.1038/nchembio769 HUVEC 1
18461997 10.1021/np700717s U2OS 1

Data from ChEMBL 36 via Core Engine