Compound Detail

CHEMBL2208227

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CCC(C)C[C@@H](C)[C@@H](O)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)[C@@H](O)[C@@H](O)C(=O)NC(C(=O)N[C@H]1C(=O)N[C@H]([C@H](C)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@@H](CCC(N)=O)C(=O)N[C@H]([C@H](OC)c2ccc(O)cc2)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1C)C(C)C(C)C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2208227
Phase	Preclinical
Structure Type	MOL
InChI Key	NEHMZKRNSNLPQP-OYQWULOHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1588.9

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C72H121N19O21
MW	1588.87

Activity Summary

IC50 6 meas. best 7.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
ADMET CHEMBL612558	IC50	7.06	7.06	88.0	1
A549 CHEMBL392	IC50	7.04	7.04	91.0	1
LNCaP CHEMBL612518	IC50	6.96	6.96	110.0	1
PC-3 CHEMBL390	IC50	6.89	6.89	130.0	1
NFF CHEMBL614198	IC50	6.82	6.82	150.0	1
HeLa CHEMBL399	IC50	6.68	6.68	210.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
ADMET	IC50	=	88.0	nM	7.06	Cytotoxicity against human HEK cells after 72 hrs by alamar blue assay	23215348
A549	IC50	=	91.0	nM	7.04	Cytotoxicity against human A549 cells after 72 hrs by alamar blue assay	23215348
LNCaP	IC50	=	110.0	nM	6.96	Cytotoxicity against human LNCAP cells after 72 hrs by alamar blue assay	23215348
PC-3	IC50	=	130.0	nM	6.89	Cytotoxicity against human PC3 cells after 72 hrs by alamar blue assay	23215348
NFF	IC50	=	150.0	nM	6.82	Cytotoxicity against human NFF cells after 72 hrs by alamar blue assay	23215348
HeLa	IC50	=	210.0	nM	6.68	Cytotoxicity against human HeLa cells after 72 hrs by alamar blue assay	23215348

Literature References

PubMed	DOI	Target Context	# Activities
23215348	10.1021/np3006474	A549	3
23215348	10.1021/np3006474	NFF	1
23215348	10.1021/np3006474	ADMET	1
23215348	10.1021/np3006474	PC-3	1
23215348	10.1021/np3006474	LNCaP	1
23215348	10.1021/np3006474	HeLa	1

Data from ChEMBL 36 via Core Engine