Compound Detail

CHEMBL506311

APRATOXIN E

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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=C/C2=N[C@@H](CCC(=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	CHEMBL506311
Name	APRATOXIN E
Phase	Preclinical
Structure Type	MOL
InChI Key	RDPZVJUUVDDQSB-PLCVJWJKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

796.1

MW (Da)

5.67

ALogP

HBA

HBD

137.9

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 6 meas. best 8.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HCT-116 CHEMBL394	IC50	8.04	7.26	9.1	3
HT-29 CHEMBL384	IC50	7.68	7.68	21.0	1
U2OS CHEMBL615023	IC50	7.23	7.23	59.0	1
HeLa CHEMBL399	IC50	7.14	7.14	72.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HCT-116	IC50	=	9.1	nM	8.04	Inhibition of VEGF-A secretion in human HCT116 cells after 12 hrs	22081789
HT-29	IC50	=	21.0	nM	7.68	Antiproliferative activity against human HT29 cells after 48 hrs by MTT assay	18461997
U2OS	IC50	=	59.0	nM	7.23	Antiproliferative activity against human U2OS cells after 48 hrs by MTT assay	18461997
HeLa	IC50	=	72.0	nM	7.14	Antiproliferative activity against human HeLa cells after 48 hrs by MTT assay	18461997
HCT-116	IC50	=	100.0	nM	7.0	Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth	32652435
HCT-116	IC50	=	184.0	nM	6.74	Cytotoxicity against human HCT116 cells after 48 hrs	22081789

PubMed	DOI	Target Context	# Activities
22081789	10.1021/ml200176m	HCT-116	2
18461997	10.1021/np700717s	HT-29	1
18461997	10.1021/np700717s	HeLa	1
18461997	10.1021/np700717s	U2OS	1
32652435	10.1016/j.ejmech.2020.112473	HCT-116	1

Data from ChEMBL 36 via Core Engine