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Compound Detail

CHEMBL2062142

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CCc1cc(C#N)ccc1Nc1c(N[C@H](C)C(C)(C)C)c(=O)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2062142
Phase Preclinical
Structure Type MOL
InChI Key KDOHDKFUZYPGPN-LLVKDONJSA-N
4
Targets
10
Activities
2
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

325.4
MW (Da)
3.31
ALogP
5
HBA
2
HBD
82.0
PSA (Ų)
0.82
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N3O2
MW 325.41
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.92

Activity Summary

EC50 6 meas. best 6.99
IC50 4 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 7.05 7.05 90.0 3
Urinary bladder
CHEMBL5169291
 IC50 7.05 7.05 90.0 1
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.99 6.5867 102.3 3
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 6.99 6.2633 102.3 3

Pharmacokinetic Data

Parameter Value Units Species
F 70.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 90.0 nM 7.05 In vitro inhibitory concentration that relaxes KCL induced contraction in rat de... 10737752
Rattus norvegicus IC50 = 90.0 nM 7.05 In vitro inhibitory concentration for 50% relaxant effect was measured on rat bl... 11356099
Rattus norvegicus IC50 = 90.0 nM 7.05 In vitro inhibitory concentration that relaxed KCL induced contraction in rat de... 10737753
Urinary bladder IC50 = 90.0 nM 7.05 Inhibition of KCL-induced contraction in rat urinary bladder 33035923
Sulfonylurea receptors; K-ATP channels EC50 = 102.33 nM 6.99 Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landr... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 102.33 nM 6.99 Activity against pig bladder KATP channel opening assessed as ability to relax s... 17154517
Sulfonylurea receptors; K-ATP channels EC50 = 251.19 nM 6.6 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptors; K-ATP channels EC50 = 676.08 nM 6.17 Evaluated for K-ATP activity in terms of stable twitch response through field-st... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 676.08 nM 6.17 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
Sulfonylurea receptor 2, Kir6.2 EC50 = 2344.23 nM 5.63 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517

Literature References

PubMed DOI Target Context # Activities
17154517 10.1021/jm060549u Sulfonylurea receptor 2, Kir6.2 6
10737752 10.1021/jm9905099 Rattus norvegicus 3
15163196 10.1021/jm030356w Sulfonylurea receptors; K-ATP channels 3
10737753 10.1021/jm9905108 Rattus norvegicus 3
12729655 10.1016/s0960-894x(03)00205-1 Rattus norvegicus 2
10737752 10.1021/jm9905099 Unchecked 1
11356099 10.1021/jm000484+ Rattus norvegicus 1
15163196 10.1021/jm030356w Unchecked 1
12729655 10.1016/s0960-894x(03)00205-1 Unchecked 1
10737753 10.1021/jm9905108 Unchecked 1
21413808 10.1021/jm1013693 Rattus norvegicus 1
33035923 10.1016/j.ejmech.2020.112872 Urinary bladder 1

Data from ChEMBL 36 via Core Engine