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Compound Detail

CHEMBL296908

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CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296908
Phase Preclinical
Structure Type MOL
InChI Key KSNUCNRMDYJBKT-UHFFFAOYSA-N
5
Targets
15
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.18
ALogP
4
HBA
1
HBD
79.0
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 C26H31N3O4
MW 449.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.04

Activity Summary

Ki 13 meas. best 7.63
IC50 2 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vasopressin V1a receptor
CHEMBL2868
 Ki 7.63 7.552 23.5 5
Oxytocin receptor
CHEMBL2049
 Ki 6.77 6.77 170.0 2
Oxytocin receptor
CHEMBL3996
 Ki 6.64 6.64 230.0 2
Vasopressin V1a receptor
CHEMBL1889
 Ki 6.46 4.9675 350.0 4
Vasopressin V1 receptor
CHEMBL2111456
 IC50 6.36 6.36 440.0 1
Vasopressin V1a receptor
CHEMBL2868
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vasopressin V1a receptor Ki = 23.5 nM 7.63 Evaluated for the binding affinity towards Vasopressin V1a receptor in rat liver... 11755361
Vasopressin V1a receptor Ki = 23.5 nM 7.63 Binding affinity at Vasopressin V1a receptor, performed using [3H]AVP on rat liv... 12036368
Vasopressin V1a receptor Ki = 32.0 nM 7.5 Binding affinity towards Vasopressin V1a receptor in rat liver 11087564
Vasopressin V1a receptor Ki = 32.0 nM 7.5 Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginin... 7473590
Vasopressin V1a receptor Ki = 32.0 nM 7.5 Displacement of [3H]vasopressin from vasopressin V1a receptor in rat liver tissu... 20550119
Oxytocin receptor Ki = 170.0 nM 6.77 Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytoci... 7473590
Oxytocin receptor Ki = 170.0 nM 6.77 Displacement of [3H]-oxytocin from oxytocin receptor in human uterus tissue 20550119
Oxytocin receptor Ki = 230.0 nM 6.64 Binding affinity was evaluated by measuring the displacement of [3H]-OT (oxytoci... 7473590
Oxytocin receptor Ki = 230.0 nM 6.64 Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue 20550119
Vasopressin V1a receptor Ki = 350.0 nM 6.46 Binding affinity to vasopressin V1a receptor 7807119
Vasopressin V1 receptor IC50 = 440.0 nM 6.36 Compound was evaluated for antagonistic activity against vasopressin V1 receptor -
Vasopressin V1a receptor IC50 = 440.0 nM 6.36 Ability to displace [3H]- Arginine Vasopressin (AVP) from its specific binding s... 8393113
Vasopressin V1a receptor Ki = 14000.0 nM 4.85 Binding affinity towards Vasopressin V1a receptor in human liver 11087564
Vasopressin V1a receptor Ki = 52000.0 nM 4.28 Binding affinity was evaluated by measuring the displacement of [3H]AVP (arginin... 7473590
Vasopressin V1a receptor Ki = 52000.0 nM 4.28 Displacement of [3H]vasopressin from vasopressin V1a receptor in human liver tis... 20550119

Literature References

PubMed DOI Target Context # Activities
8393113 10.1021/jm00066a010 Vasopressin V1a receptor 3
12036368 10.1021/jm010544r Vasopressin V2 receptor 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
11087564 10.1021/jm000108p Vasopressin V1a receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
20550119 10.1021/jm901812z Vasopressin V2 receptor 2
20550119 10.1021/jm901812z Vasopressin V1a receptor 2
20550119 10.1021/jm901812z Oxytocin receptor 2
12036368 10.1021/jm010544r Vasopressin V1a receptor 2
11755361 10.1016/s0960-894x(01)00723-5 Vasopressin V2 receptor 2
7473590 10.1021/jm00023a002 Vasopressin V2 receptor 2
7473590 10.1021/jm00023a002 Vasopressin V1a receptor 2
7473590 10.1021/jm00023a002 Oxytocin receptor 2
11755361 10.1016/s0960-894x(01)00723-5 Rattus norvegicus 1
8393113 10.1021/jm00066a010 Vasopressin V2 receptor 1
7807119 10.1021/np50112a001 Vasopressin V1a receptor 1
11755361 10.1016/s0960-894x(01)00723-5 Vasopressin V1a receptor 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
- 10.1016/S0960-894X(00)80032-3 Vasopressin V1 receptor 1

Data from ChEMBL 36 via Core Engine