Compound Detail

CHEMBL172296

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CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL172296
Phase	Preclinical
Structure Type	MOL
InChI Key	IZOGIEBLWOHFCN-QYGIXFTLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

636.9

MW (Da)

7.69

ALogP

HBA

HBD

61.6

PSA (Å²)

0.19

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 1 meas. best 9.22

Ki 1 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
C-C chemokine receptor type 5 CHEMBL274	IC50	9.22	9.22	0.6	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	Ki	5.64	5.64	2300.0	1

Parameter	Value	Units	Species
CL	0.23	mL.min-1.kg-1	Rattus norvegicus
F	33.0	%	Rattus norvegicus
T1/2	8.9	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
C-C chemokine receptor type 5	IC50	=	0.6	nM	9.22	Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant...	15012999
Voltage-gated inwardly rectifying potassium channel KCNH2	Ki	=	2300.0	nM	5.64	Binding affinity against hERG Voltage-gated potassium channel subunit Kv11.1	15012999

PubMed	DOI	Target Context	# Activities
15012999	10.1016/j.bmcl.2003.12.006	Rattus norvegicus	5
15012999	10.1016/j.bmcl.2003.12.006	HeLa	2
15012999	10.1016/j.bmcl.2003.12.006	C-C chemokine receptor type 5	1
15012999	10.1016/j.bmcl.2003.12.006	Voltage-gated inwardly rectifying potassium channel KCNH2	1

Data from ChEMBL 36 via Core Engine