Compound Detail

CHEMBL19826

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COc1cc2nc(N3CCN(C(=O)c4ccco4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL19826
Phase	Preclinical
Structure Type	MOL
InChI Key	XSHSZTXMXLVUME-INIZCTEOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

482.5

MW (Da)

2.07

ALogP

HBA

HBD

136.1

PSA (Å²)

0.56

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H30N6O5
MW	482.54
Aromatic Rings	3
Heavy Atoms	35
NP-Likeness	-1.22

Activity Summary

IC50 6 meas. best 8.49

Ki 6 meas. best 8.46

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1B adrenergic receptor CHEMBL232	IC50	8.49	7.035	3.2	2
Alpha-1B adrenergic receptor CHEMBL232	Ki	8.46	8.46	3.5	1
Alpha-1B adrenergic receptor CHEMBL315	Ki	8.15	8.15	7.0	1
Alpha-1B adrenergic receptor CHEMBL315	IC50	7.85	7.835	14.0	2
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.14	7.14	73.0	1
Alpha-1D adrenergic receptor CHEMBL326	Ki	7.11	7.11	78.0	1
Alpha-1A adrenergic receptor CHEMBL319	Ki	6.24	6.24	580.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	5.77	5.77	1700.0	1
Alpha-1A adrenergic receptor CHEMBL229	IC50	5.72	5.72	1900.0	1
Alpha-1A adrenergic receptor CHEMBL319	IC50	5.7	5.7	2000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1B adrenergic receptor	IC50	=	3.2	nM	8.49	Compound was tested for the tissue binding affinity using [125I]- HEAT as radiol...	9548811
Alpha-1B adrenergic receptor	Ki	=	3.5	nM	8.46	Compound was tested for binding affinity utilizing cloned receptor binding assay...	9548811
Alpha-1B adrenergic receptor	Ki	=	7.0	nM	8.15	Compound was evaluated for its ability to displace [125I]HEAT binding from rat A...	9548811
Alpha-1B adrenergic receptor	IC50	=	14.0	nM	7.85	Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi...	9548811
Alpha-1B adrenergic receptor	IC50	=	15.0	nM	7.82	Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi...	9548811
Alpha-1D adrenergic receptor	Ki	=	73.0	nM	7.14	Compound was tested for binding affinity utilizing cloned receptor binding assay...	9548811
Alpha-1D adrenergic receptor	Ki	=	78.0	nM	7.11	Compound was evaluated for its ability to displace [125I]HEAT binding from rat A...	9548811
Alpha-1A adrenergic receptor	Ki	=	580.0	nM	6.24	Compound was evaluated for its ability to displace [125I]HEAT binding from rat A...	9548811
Alpha-1A adrenergic receptor	Ki	=	1700.0	nM	5.77	Compound was tested for binding affinity utilizing cloned receptor binding assay...	9548811
Alpha-1A adrenergic receptor	IC50	=	1900.0	nM	5.72	Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi...	9548811
Alpha-1A adrenergic receptor	IC50	=	2000.0	nM	5.7	Compound was tested for the tissue binding affinity using [3H]- Prazosin as radi...	9548811
Alpha-1B adrenergic receptor	IC50	=	2600.0	nM	5.58	Compound was tested for the tissue binding affinity using [125I]- HEAT as radiol...	9548811

Literature References

PubMed	DOI	Target Context	# Activities
9548811	10.1021/jm980053f	Alpha-1B adrenergic receptor	6
9548811	10.1021/jm980053f	Alpha-1A adrenergic receptor	4
9548811	10.1021/jm980053f	Alpha-1D adrenergic receptor	2

Data from ChEMBL 36 via Core Engine