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Compound Detail

CHEMBL180561

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CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(C)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL180561
Phase Preclinical
Structure Type MOL
InChI Key RJEWWPFKTYWTSS-UHFFFAOYSA-N
6
Targets
10
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

607.8
MW (Da)
5.29
ALogP
6
HBA
3
HBD
130.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C36H41N5O4
MW 607.76
Aromatic Rings 3
Heavy Atoms 45
NP-Likeness -0.78

Activity Summary

Ki 10 meas. best 8.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 8.73 8.7267 1.9 3
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.49 6.49 324.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.48 6.455 331.1 2
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.43 6.43 369.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.4 6.4 398.0 2
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 1.862 nM 8.73 Binding affinity was tested on human Alpha-1A adrenergic receptor 9135028
Alpha-1A adrenergic receptor Ki = 1.87 nM 8.73 Binding affinity against human Alpha-1a adrenergic receptor 10522703
Alpha-1A adrenergic receptor Ki = 1.9 nM 8.72 Binding constant measured against Alpha-1A adrenergic receptor in human prostate... 15664832
Alpha-2C adrenergic receptor Ki = 324.0 nM 6.49 Binding affinity against human Alpha-2c adrenergic receptor 10522703
Alpha-1B adrenergic receptor Ki = 331.13 nM 6.48 Binding affinity was tested on human Alpha-1B adrenergic receptor 9135028
Alpha-1B adrenergic receptor Ki = 367.0 nM 6.43 Binding affinity against human Alpha-1b adrenergic receptor 10522703
Alpha-2A adrenergic receptor Ki = 369.0 nM 6.43 Binding affinity against human Alpha-2a adrenergic receptor 10522703
Alpha-1D adrenergic receptor Ki = 398.11 nM 6.4 Binding affinity was tested on human Alpha-1D adrenergic receptor 9135028
Alpha-1D adrenergic receptor Ki = 398.0 nM 6.4 Binding affinity against human Alpha-1d adrenergic receptor 10522703
Alpha-2B adrenergic receptor Ki = 420.0 nM 6.38 Binding affinity against human Alpha-2b adrenergic receptor 10522703

Literature References

PubMed DOI Target Context # Activities
10522703 10.1016/s0960-894x(99)00484-9 Unchecked 4
10522703 10.1016/s0960-894x(99)00484-9 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
10522703 10.1016/s0960-894x(99)00484-9 Alpha-1A adrenergic receptor 1
10522703 10.1016/s0960-894x(99)00484-9 Alpha-1B adrenergic receptor 1
10522703 10.1016/s0960-894x(99)00484-9 Alpha-2A adrenergic receptor 1
10522703 10.1016/s0960-894x(99)00484-9 Alpha-2B adrenergic receptor 1
10522703 10.1016/s0960-894x(99)00484-9 Alpha-2C adrenergic receptor 1
10522703 10.1016/s0960-894x(99)00484-9 Voltage-dependent L-type calcium channel subunit alpha-1C 1
10522703 10.1016/s0960-894x(99)00484-9 Adrenergic receptors; alpha-1 A & B 1
15664832 10.1016/j.bmcl.2004.11.032 Alpha-1A adrenergic receptor 1

Data from ChEMBL 36 via Core Engine