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Compound Detail

CHEMBL24777

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Cc1c[nH]c(=O)n(CCCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL24777
Phase Preclinical
Structure Type MOL
InChI Key WEZFJPKJUIGDPS-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
6
PK Parameters
14
Publications
0
Known Names

Molecular Properties

444.4
MW (Da)
2.14
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24F4N4O3
MW 444.43
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.67

Activity Summary

Ki 7 meas. best 9.0
Kd 1 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.0 8.93 1.0 3
Adrenergic receptor alpha-1
CHEMBL2094251
 Kd 8.8 8.8 1.6 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 7.2 7.1 63.1 2
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 7.1 7.1 79.4 2

Pharmacokinetic Data

Parameter Value Units Species
CL 4.333 mL.min-1.kg-1 Canis lupus familiaris
F 100.0 % Canis lupus familiaris
F 78.0 % Canis lupus familiaris
T1/2 2.5 hr Canis lupus familiaris
T1/2 2.8 hr Canis lupus familiaris
Vd 0.93 L.kg-1 Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1.0 nM 9.0 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 1.259 nM 8.9 Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... 12749888
Alpha-1A adrenergic receptor Ki = 1.3 nM 8.89 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Adrenergic receptor alpha-1 Kd = 1.585 nM 8.8 pA2 for Alpha-1 adrenergic receptor from human prostate. 9135028
Alpha-1D adrenergic receptor Ki = 63.1 nM 7.2 Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... 12749888
Alpha-1B adrenergic receptor Ki = 79.43 nM 7.1 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 79.43 nM 7.1 Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned... 12749888
Alpha-1D adrenergic receptor Ki = 100.0 nM 7.0 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028

Literature References

PubMed DOI Target Context # Activities
12749888 10.1016/s0960-894x(03)00305-6 Canis familiaris 7
16033273 10.1021/jm0408969 Unchecked 3
9135028 10.1021/jm960697s Canis familiaris 2
12749888 10.1016/s0960-894x(03)00305-6 Alpha-1A adrenergic receptor 2
12749888 10.1016/s0960-894x(03)00305-6 Adrenergic receptors; alpha-1 A & B 2
12749888 10.1016/s0960-894x(03)00305-6 Alpha-1D adrenergic receptor 2
9135028 10.1021/jm960697s Alpha-1A adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1B adrenergic receptor 1
9135028 10.1021/jm960697s Alpha-1D adrenergic receptor 1
9135028 10.1021/jm960697s Unchecked 1
9135028 10.1021/jm960697s Adrenergic receptor alpha-1 1
12749888 10.1016/s0960-894x(03)00305-6 Alpha-1B adrenergic receptor 1
12749888 10.1016/s0960-894x(03)00305-6 Alpha adrenergic receptor (1a and 1d) 1
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine