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Compound Detail

CHEMBL323579

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CCC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323579
Phase Preclinical
Structure Type MOL
InChI Key FLMJQBHJNDEDJH-UHFFFAOYSA-N
6
Targets
15
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

666.8
MW (Da)
4.25
ALogP
8
HBA
4
HBD
165.8
PSA (Ų)
0.11
QED
1
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H46N6O5
MW 666.82
Aromatic Rings 3
Heavy Atoms 49
NP-Likeness -0.72

Activity Summary

Ki 15 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Alpha-1A adrenergic receptor
CHEMBL229
 Ki 9.4 9.0575 0.4 4
Alpha-2C adrenergic receptor
CHEMBL1916
 Ki 6.69 6.69 204.0 1
Alpha-1B adrenergic receptor
CHEMBL232
 Ki 6.63 6.4775 236.0 4
Alpha-2A adrenergic receptor
CHEMBL1867
 Ki 6.39 6.39 403.0 1
Alpha-1D adrenergic receptor
CHEMBL223
 Ki 6.29 6.1225 514.0 4
Alpha-2B adrenergic receptor
CHEMBL1942
 Ki 6.04 6.04 902.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Alpha-1A adrenergic receptor Ki = 0.4 nM 9.4 Binding affinity against human Alpha-1a adrenergic receptor 10522703
Alpha-1A adrenergic receptor Ki = 0.5 nM 9.3 Binding affinity against human Alpha-1a adrenergic receptor 10522703
Alpha-1A adrenergic receptor Ki = 0.5 nM 9.3 Binding affinity against human Alpha-1a adrenergic receptor 10522703
Alpha-1A adrenergic receptor Ki = 5.9 nM 8.23 Binding affinity against human Alpha-1a adrenergic receptor 10522703
Alpha-2C adrenergic receptor Ki = 204.0 nM 6.69 Binding affinity against human Alpha-2c adrenergic receptor 10522703
Alpha-1B adrenergic receptor Ki = 236.0 nM 6.63 Binding affinity against human Alpha-1b adrenergic receptor 10522703
Alpha-1B adrenergic receptor Ki = 326.0 nM 6.49 Binding affinity against human Alpha-1b adrenergic receptor 10522703
Alpha-1B adrenergic receptor Ki = 326.0 nM 6.49 Binding affinity against human Alpha-1b adrenergic receptor 10522703
Alpha-2A adrenergic receptor Ki = 403.0 nM 6.39 Binding affinity against human Alpha-2a adrenergic receptor 10522703
Alpha-1B adrenergic receptor Ki = 505.0 nM 6.3 Binding affinity against human Alpha-1b adrenergic receptor 10522703
Alpha-1D adrenergic receptor Ki = 514.0 nM 6.29 Binding affinity against human Alpha-1d adrenergic receptor 10522703
Alpha-1D adrenergic receptor Ki = 514.0 nM 6.29 Binding affinity against human Alpha-1d adrenergic receptor 10522703
Alpha-1D adrenergic receptor Ki = 893.0 nM 6.05 Binding affinity against human Alpha-1d adrenergic receptor 10522703
Alpha-2B adrenergic receptor Ki = 902.0 nM 6.04 Binding affinity against human Alpha-2b adrenergic receptor 10522703
Alpha-1D adrenergic receptor Ki = 1376.0 nM 5.86 Binding affinity against human Alpha-1d adrenergic receptor 10522703

Literature References

PubMed DOI Target Context # Activities
10522703 10.1016/s0960-894x(99)00484-9 Alpha-1D adrenergic receptor 8
10522703 10.1016/s0960-894x(99)00484-9 Alpha-1A adrenergic receptor 4
10522703 10.1016/s0960-894x(99)00484-9 Alpha-1B adrenergic receptor 4
10522703 10.1016/s0960-894x(99)00484-9 Adrenergic receptors; alpha-1 A & B 4
10522703 10.1016/s0960-894x(99)00484-9 Unchecked 3
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

Data from ChEMBL 36 via Core Engine