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Compound Detail

CHEMBL2112249

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CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2112249
Phase Preclinical
Structure Type BOTH
InChI Key ILLSOIRJMQNTIA-YCTRJVDCSA-N
5
Targets
10
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

766.9
MW (Da)
2.62
ALogP
7
HBA
4
HBD
176.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H54N8O6
MW 766.94
Aromatic Rings 3
Heavy Atoms 56
NP-Likeness 0.65

Activity Summary

IC50 5 meas. best 8.66
Ki 3 meas. best 9.15
Kd 2 meas. best 8.53

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Oxytocin receptor
CHEMBL3996
 Ki 9.15 9.15 0.7 1
Oxytocin receptor
CHEMBL3996
 IC50 8.66 8.66 2.2 1
Rattus norvegicus
CHEMBL376
 Kd 8.53 7.54 3.0 2
Oxytocin receptor
CHEMBL2049
 Ki 8.29 8.24 5.1 2
Rattus norvegicus
CHEMBL376
 IC50 7.4 7.4 40.0 1
Vasopressin V2 receptor
CHEMBL3766
 IC50 6.09 6.065 810.0 2
Vasopressin V1a receptor
CHEMBL2868
 IC50 5.58 5.58 2600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Oxytocin receptor Ki = 0.7 nM 9.15 Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b... 1331448
Oxytocin receptor IC50 = 2.2 nM 8.66 Concentration required to displace 50% of [3H]oxytocin from rat uterine receptor... 1331448
Rattus norvegicus Kd = 2.951 nM 8.53 pA2 value was determined from regression analysis of log (dose ratio-1) vs -log ... 1331448
Oxytocin receptor Ki = 5.1 nM 8.29 Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b... 1331448
Oxytocin receptor Ki = 6.4 nM 8.19 Compound was evaluated for OT receptor affinity by displacement of [3H]OT from b... 1331448
Rattus norvegicus IC50 = 40.0 nM 7.4 Compound was evaluated for the inhibition of accumulation of total [3H]inositol ... 1331448
Rattus norvegicus Kd = 281.84 nM 6.55 pA2 value by AVP (V1a) stimulated contraction of the isolated rat tail artery 1331448
Vasopressin V2 receptor IC50 = 810.0 nM 6.09 Ability to inhibit AVP stimulation of adenylate cyclase activity in the rat kidn... 1331448
Vasopressin V2 receptor IC50 = 910.0 nM 6.04 Inhibition of [3H]arginine vasopressin binding to AVP-V2 site in rat kidney medu... 1331448
Vasopressin V1a receptor IC50 = 2600.0 nM 5.58 Concentration required to displace 50% of [3H]arginine vasopressin from rat live... 1331448

Literature References

PubMed DOI Target Context # Activities
1331448 10.1021/jm00099a019 Oxytocin receptor 4
1331448 10.1021/jm00099a019 Rattus norvegicus 4
1331448 10.1021/jm00099a019 Vasopressin V2 receptor 2
1331448 10.1021/jm00099a019 Vasopressin V1a receptor 1
1331448 10.1021/jm00099a019 No relevant target 1

Data from ChEMBL 36 via Core Engine