Compound Detail

CHEMBL2180984

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CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](OC(=O)CCC(=O)NCc4ccc(CN5C(=O)[C@H]6CC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC[C@H]5C(=O)N6)cc4)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2180984
Phase	Preclinical
Structure Type	MOL
InChI Key	RNDRXNFFHJEMIZ-PIXKVWJYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

1566.6

MW (Da)

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C78H91N11O24
MW	1566.64

Activity Summary

IC50 8 meas. best 8.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SK-OV-3 CHEMBL614925	IC50	8.92	8.92	1.2	1
MIA PaCa-2 CHEMBL614725	IC50	8.64	8.64	2.3	1
PANC-1 CHEMBL614139	IC50	8.62	8.62	2.4	1
IGROV-1 CHEMBL613984	IC50	8.31	7.76	4.9	2
Integrin alpha-V/beta-3 CHEMBL1907598	IC50	8.28	8.28	5.2	1
U2OS CHEMBL615023	IC50	7.89	7.89	12.8	1
Integrin alpha-V/beta-5 CHEMBL2096675	IC50	6.66	6.66	219.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
T1/2	2.383	hr	Homo sapiens
T1/2	2.75	hr	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SK-OV-3	IC50	=	1.2	nM	8.92	Cytotoxicity against human SKOV3 cells after 72 hrs by coulter counter analysis	23140358
MIA PaCa-2	IC50	=	2.3	nM	8.64	Cytotoxicity against human MIAPaCa2 cells after 72 hrs by coulter counter analys...	23140358
PANC-1	IC50	=	2.4	nM	8.62	Cytotoxicity against human PANC1 cells after 72 hrs by coulter counter analysis	23140358
IGROV-1	IC50	=	4.9	nM	8.31	Cytotoxicity against cisplatin-resistant human IGROV1/Pt1 cells after 72 hrs by ...	23140358
Integrin alpha-V/beta-3	IC50	=	5.2	nM	8.28	Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta3 recep...	23140358
U2OS	IC50	=	12.8	nM	7.89	Cytotoxicity against human U2OS cells after 72 hrs by coulter counter analysis	23140358
IGROV-1	IC50	=	61.3	nM	7.21	Cytotoxicity against human IGROV1 cells after 72 hrs by coulter counter analysis	23140358
Integrin alpha-V/beta-5	IC50	=	219.0	nM	6.66	Competitive inhibition of biotinylated vitronectin to integrin alphaVbeta5 recep...	23140358

Literature References

PubMed	DOI	Target Context	# Activities
23140358	10.1021/jm301058f	NON-PROTEIN TARGET	6
23140358	10.1021/jm301058f	IGROV-1	4
23140358	10.1021/jm301058f	Mus musculus	4
23140358	10.1021/jm301058f	No relevant target	4
23140358	10.1021/jm301058f	Plasma	2
23140358	10.1021/jm301058f	ADMET	1
23140358	10.1021/jm301058f	MIA PaCa-2	1
23140358	10.1021/jm301058f	PANC-1	1
23140358	10.1021/jm301058f	SK-OV-3	1
23140358	10.1021/jm301058f	U2OS	1
23140358	10.1021/jm301058f	Unchecked	1
23140358	10.1021/jm301058f	Integrin alpha-V/beta-5	1
23140358	10.1021/jm301058f	Integrin alpha-V/beta-3	1

Data from ChEMBL 36 via Core Engine