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Compound Detail

CHEMBL356584

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CCC1=C(C(N)=O)C(c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL356584
Phase Preclinical
Structure Type MOL
InChI Key YCUQRVLXIFFFNB-UHFFFAOYSA-N
6
Targets
17
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

583.6
MW (Da)
3.49
ALogP
6
HBA
3
HBD
134.1
PSA (Ų)
0.31
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H35F2N5O5
MW 583.64
Aromatic Rings 2
Heavy Atoms 42
NP-Likeness -1.11

Activity Summary

Ki 17 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.7 9.5814 0.2 7
Unchecked
CHEMBL612545
 Ki 9.7 9.7 0.2 1
Adrenergic receptor alpha-1
CHEMBL1907610
 Ki 9.57 9.57 0.3 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.6 6.5867 250.0 3
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.47 6.4667 340.0 3
Mu-type opioid receptor
CHEMBL233
 Ki 5.4 5.4 4000.0 2

Pharmacokinetic Data

Parameter Value Units Species
F 15.0 % Rattus norvegicus
F 26.0 % Canis lupus familiaris
F 15.0 % Rattus norvegicus
F 26.0 % Canis lupus familiaris
F 15.0 % Rattus norvegicus
F 26.0 % Canis lupus familiaris
T1/2 2.0 hr Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris
T1/2 2.0 hr Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris
T1/2 2.0 hr Rattus norvegicus
T1/2 2.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity radioligand 10579840
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity against alpha-1A adrenergic receptor of human liver mi... 10579841
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579842
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Unchecked Ki = 0.2 nM 9.7 Inhibition of alpha 1a adrenoceptor 21413808
Alpha-1A adrenergic receptor Ki = 0.2 nM 9.7 In vitro binding affinity against Alpha-1A adrenergic receptor of human liver mi... 10579840
Alpha-1A adrenergic receptor Ki = 0.21 nM 9.68 In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prost... 10579840
Adrenergic receptor alpha-1 Ki = 0.27 nM 9.57 In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prost... 10579840
Alpha-1A adrenergic receptor Ki = 1.3 nM 8.89 In vitro binding affinity against Alpha-1A adrenergic receptor in isolated prost... 10579840
Alpha-1B adrenergic receptor Ki = 250.0 nM 6.6 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579841
Alpha-1B adrenergic receptor Ki = 260.0 nM 6.58 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579840
Alpha-1B adrenergic receptor Ki = 260.0 nM 6.58 In vitro binding affinity against Alpha-1B adrenergic receptor of human liver mi... 10579842
Alpha-1D adrenergic receptor Ki = 340.0 nM 6.47 In vitro binding affinity against alpha-1D adrenergic receptor of human liver mi... 10579841
Alpha-1D adrenergic receptor Ki = 340.0 nM 6.47 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579842
Alpha-1D adrenergic receptor Ki = 350.0 nM 6.46 In vitro binding affinity against Alpha-1D adrenergic receptor of human liver mi... 10579840
Mu-type opioid receptor Ki = 4000.0 nM 5.4 Binding affinity against Opioid receptor mu 1 10579841
Mu-type opioid receptor Ki = 4000.0 nM 5.4 Binding affinity against opioid receptor using [3H]-DAMGO as radioligand. 10579842

Literature References

PubMed DOI Target Context # Activities
10579840 10.1021/jm990200p Rattus norvegicus 7
10579840 10.1021/jm990200p Alpha-1A adrenergic receptor 5
10579841 10.1021/jm990201h Rattus norvegicus 5
10579840 10.1021/jm990200p Canis familiaris 4
10579842 10.1021/jm990202+ Unchecked 3
10579840 10.1021/jm990200p Adrenergic receptor alpha-1 3
10579842 10.1021/jm990202+ Rattus norvegicus 3
10579841 10.1021/jm990201h Canis familiaris 3
10579842 10.1021/jm990202+ Alpha-1A adrenergic receptor 2
10579841 10.1021/jm990201h ADMET 2
10579840 10.1021/jm990200p ADMET 2
10579842 10.1021/jm990202+ ADMET 2
10579841 10.1021/jm990201h Alpha-1B adrenergic receptor 1
10579841 10.1021/jm990201h Homo sapiens 1
10579841 10.1021/jm990201h Adrenergic receptor alpha-1 1
10579841 10.1021/jm990201h Alpha-1D adrenergic receptor 1
10579841 10.1021/jm990201h Alpha-1A adrenergic receptor 1
10579840 10.1021/jm990200p Homo sapiens 1
10579840 10.1021/jm990200p Adrenergic receptor alpha-2 1
21413808 10.1021/jm1013693 Unchecked 1

Data from ChEMBL 36 via Core Engine