Compound Detail

CHEMBL408967

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COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL408967
Phase	Preclinical
Structure Type	MOL
InChI Key	NTSPHKOMJMBWOU-NNKXXINSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

404.5

MW (Da)

3.66

ALogP

HBA

HBD

102.4

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 7 meas. best 7.52

Ki 2 meas. best 6.12

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HUVEC CHEMBL613979	IC50	7.52	7.52	30.0	1
MCF7 CHEMBL387	IC50	7.16	7.16	70.0	1
MDA-MB-231 CHEMBL400	IC50	7.1	7.1	80.0	1
Steryl-sulfatase CHEMBL3559	IC50	6.89	6.89	130.0	1
CA46 CHEMBL612566	IC50	6.46	6.46	350.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.12	6.12	750.0	1
Unchecked CHEMBL612545	IC50	5.89	5.89	1300.0	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.83	5.83	1470.0	1
Carbonic anhydrase 2 CHEMBL205	IC50	5.82	5.82	1500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HUVEC	IC50	=	30.0	nM	7.52	Antiangiogenic activity against HUVEC cells assessed as inhibition of proliferat...	18260615
MCF7	IC50	=	70.0	nM	7.16	Antiproliferative activity against human MCF7 cells by alamar blue assay	25992880
MDA-MB-231	IC50	=	80.0	nM	7.1	Antiproliferative activity against human MDA-MB-231 cells by alamar blue assay	25992880
Steryl-sulfatase	IC50	=	130.0	nM	6.89	Inhibition of steroid sulfatase-mediated conversion of [3H]E1S to E1	18260615
CA46	IC50	=	350.0	nM	6.46	Antiproliferative activity against human CA46 cells	22247790
Carbonic anhydrase 9	Ki	=	750.0	nM	6.12	Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col...	30721041
Unchecked	IC50	=	1300.0	nM	5.89	Inhibition of bovine brain tubulin assembly assessed as decrease in turbidity af...	20225862
Carbonic anhydrase 2	Ki	=	1470.0	nM	5.83	Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydratio...	30721041
Carbonic anhydrase 2	IC50	=	1500.0	nM	5.82	Inhibition of human carbonic anhydrase 2	18260615

PubMed	DOI	Target Context	# Activities
18260615	10.1021/jm701319c	MDA-MB-231	3
20225862	10.1021/jm9018806	Unchecked	2
22247790	10.1021/ml200232c	CA46	2
25992880	10.1021/acs.jmedchem.5b00386	MCF7	2
18260615	10.1021/jm701319c	HUVEC	1
18260615	10.1021/jm701319c	Steryl-sulfatase	1
18260615	10.1021/jm701319c	DU-145	1
18260615	10.1021/jm701319c	MCF7	1
18260615	10.1021/jm701319c	Carbonic anhydrase 2	1
20225862	10.1021/jm9018806	DU-145	1
20225862	10.1021/jm9018806	MDA-MB-231	1
22247790	10.1021/ml200232c	MCF7	1
25992880	10.1021/acs.jmedchem.5b00386	MDA-MB-231	1
30721041	10.1021/acs.jmedchem.8b01990	Carbonic anhydrase 2	1
30721041	10.1021/acs.jmedchem.8b01990	Carbonic anhydrase 9	1
30721041	10.1021/acs.jmedchem.8b01990	Unchecked	1

Data from ChEMBL 36 via Core Engine