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Compound Detail

CHEMBL18861

ZD-6169
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C[C@](O)(C(=O)Nc1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18861
Name ZD-6169
Phase Preclinical
Structure Type MOL
InChI Key LVEDGSIMCSQNNX-INIZCTEOSA-N
6
Targets
15
Activities
2
Assay Types
5
PK Parameters
16
Publications
0
Known Names

Molecular Properties

337.3
MW (Da)
3.17
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14F3NO3
MW 337.30
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.63

Activity Summary

EC50 10 meas. best 6.53
IC50 5 meas. best 6.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 EC50 6.53 6.025 295.1 4
Sulfonylurea receptor 2, Kir6.2
CHEMBL2095198
 EC50 6.53 6.09 295.1 4
ATP-sensitive inward rectifier potassium channel 11
CHEMBL1886
 EC50 6.36 6.36 436.5 1
Rattus norvegicus
CHEMBL376
 IC50 6.03 6.03 930.0 2
Sulfonylurea receptors; K-ATP channels
CHEMBL2095152
 IC50 5.8 5.8 1600.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 EC50 5.08 5.08 8300.0 1
Pyruvate dehydrogenase kinase
CHEMBL2096665
 IC50 5.03 5.03 9300.0 1
Bile salt export pump
CHEMBL6020
 IC50 4.67 4.67 21390.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 11.17 mL.min-1.kg-1 Canis lupus familiaris
F 43.0 % Canis lupus familiaris
T1/2 1.9 hr Canis lupus familiaris
T1/2 1.6 hr Canis lupus familiaris
Tmax 0.4 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Sulfonylurea receptors; K-ATP channels EC50 = 295.12 nM 6.53 Evaluated for K-ATP activity as in vitro bladder relaxation in spontaneous Landr... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 295.12 nM 6.53 Activity against pig bladder KATP channel opening assessed as ability to relax s... 17154517
Sulfonylurea receptors; K-ATP channels EC50 = 389.05 nM 6.41 Evaluated for K-ATP activity in terms of change in membrane potential through gu... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 398.11 nM 6.4 In vitro ATP-sensitive potassium channel (KATP) activity in cells expressing hum... 14698167
ATP-sensitive inward rectifier potassium channel 11 EC50 = 436.52 nM 6.36 Channel opening activity at human bladder Kir6.2 channel containing SUR2B expres... 17973362
Rattus norvegicus IC50 = 930.0 nM 6.03 In vitro inhibitory concentration that relaxes KCL induced contraction in rat de... 10737752
Rattus norvegicus IC50 = 930.0 nM 6.03 In vitro inhibitory concentration that relaxed KCL induced contraction in rat de... 10737753
Sulfonylurea receptor 2, Kir6.2 EC50 = 1348.96 nM 5.87 Ability to open human urinary bladder Kir6.2 channel containing SUR2B in Ltk cel... 17154517
Sulfonylurea receptors; K-ATP channels IC50 = 1600.0 nM 5.8 IC50 evaluated by measuring contraction and relaxation of guinea pig bladder str... 8917648
Sulfonylurea receptors; K-ATP channels EC50 = 2511.89 nM 5.6 In vitro functional potassium channel opening activity in tissue strips from Lan... 14698167
Sulfonylurea receptors; K-ATP channels EC50 = 2754.23 nM 5.56 Evaluated for K-ATP activity in terms of stable twitch response through field-st... 15163196
Sulfonylurea receptor 2, Kir6.2 EC50 = 2754.23 nM 5.56 Activity against pig bladder KATP channel opening assessed as ability to relax f... 17154517
Pyruvate dehydrogenase kinase EC50 = 8300.0 nM 5.08 In vivo inhibion of pyruvate dehydrogenase kinase, increased oxidation of lactat... 10425084
Pyruvate dehydrogenase kinase IC50 = 9300.0 nM 5.03 In vitro inhibitory activity against Pyruvate dehydrogenase kinase by primary en... 10425084
Bile salt export pump IC50 = 21390.0 nM 4.67 Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21... 22961681

Literature References

PubMed DOI Target Context # Activities
17154517 10.1021/jm060549u Sulfonylurea receptor 2, Kir6.2 6
17973362 10.1021/jm7010194 Canis familiaris 5
10425084 10.1021/jm9902584 Pyruvate dehydrogenase kinase 3
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
15163196 10.1021/jm030356w Unchecked 1
12729655 10.1016/s0960-894x(03)00205-1 Unchecked 1
8917648 10.1021/jm960365n Sulfonylurea receptors; K-ATP channels 1
10737753 10.1021/jm9905108 Unchecked 1
14698167 10.1016/j.bmcl.2003.10.063 Sulfonylurea receptor 2, Kir6.2 1
14698167 10.1016/j.bmcl.2003.10.063 Sulfonylurea receptors; K-ATP channels 1
17973362 10.1021/jm7010194 ATP-sensitive inward rectifier potassium channel 11 1
22961681 10.1124/dmd.112.047068 Bile salt export pump 1

Data from ChEMBL 36 via Core Engine