Compound Detail

CHEMBL91909

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C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCN)[C@@]2(C)O1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL91909
Phase	Preclinical
Structure Type	MOL
InChI Key	FJXIZONPLCILLJ-LKMRROBQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

454.6

MW (Da)

0.64

ALogP

HBA

HBD

151.3

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 2 meas. best 7.01

EC50 1 meas. best 6.16

IC50 1 meas. best 6.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adenylate cyclase type 1 CHEMBL3549	Kd	7.01	7.01	98.0	1
Adenylate cyclase type 1 CHEMBL2899	IC50	6.89	6.89	128.0	1
Adenylate cyclase type 1 CHEMBL2899	EC50	6.16	6.16	700.0	1
Solute carrier family 2, facilitated glucose transporter member 1 CHEMBL2535	Kd	4.55	4.55	28000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adenylate cyclase type 1	Kd	=	98.0	nM	7.01	Displacement of [125I]6-IHPP-Fsk from adenylate cyclase of bovine brain membrane	1956039
Adenylate cyclase type 1	IC50	=	128.0	nM	6.89	Inhibition of [125 I]6-IHPP-forskolin binding to adenylate cyclase 1	8709105
Adenylate cyclase type 1	EC50	=	700.0	nM	6.16	Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1	8709105
Solute carrier family 2, facilitated glucose transporter member 1	Kd	=	28000.0	nM	4.55	Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocy...	1956039

PubMed	DOI	Target Context	# Activities
8709105	10.1021/jm960191+	Adenylate cyclase type 1	5
1956039	10.1021/jm00115a009	Adenylate cyclase type 1	1
1956039	10.1021/jm00115a009	Solute carrier family 2, facilitated glucose transporter member 1	1

Data from ChEMBL 36 via Core Engine