Compound Detail

CHEMBL413839

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COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)[C@H](C)N(C)C(=O)CCSSCCC(=O)N(C)[C@@H](C)C(=O)OC1CC(=O)N(C)c3cc(cc(OC)c3Cl)C/C(C)=C/C=C/C(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)/C=C/C=C(\C)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL413839
Phase	Preclinical
Structure Type	MOL
InChI Key	RIQRXIUWYVMFRR-BEBICKLKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1474.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C70H94Cl2N6O20S2
MW	1474.58

Activity Summary

IC50 2 meas. best 10.0

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-BR-3 CHEMBL613834	IC50	10.0	10.0	0.1	1
KB CHEMBL398	IC50	9.85	9.85	0.1	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-BR-3	IC50	=	0.1	nM	10.0	Cytotoxicity against human SK-Br-3 cell line by clonogenic plating efficiency as...	16821799
KB	IC50	=	0.14	nM	9.85	Cytotoxicity against human KB cell line by clonogenic plating efficiency assay a...	16821799

Literature References

PubMed	DOI	Target Context	# Activities
16821799	10.1021/jm060319f	SK-BR-3	1
16821799	10.1021/jm060319f	KB	1

Data from ChEMBL 36 via Core Engine