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Compound Detail

CHEMBL2064645

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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(F)c(F)c4)nc31)[C@H](O)[C@@H]2O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2064645
Phase Preclinical
Structure Type MOL
InChI Key COVMIZBBIXKPJU-FJHPWZMNSA-N
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

454.4
MW (Da)
0.57
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.43
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N6O3
MW 454.44
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.32

Activity Summary

EC50 3 meas. best 7.16
Ki 3 meas. best 8.78
IC50 2 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A3
CHEMBL256
 Ki 8.78 8.78 1.6 2
Sodium-dependent dopamine transporter
CHEMBL238
 EC50 7.16 7.025 70.0 2
Adenosine receptor A3
CHEMBL1075269
 Ki 7.07 7.07 86.0 1
Sodium-dependent dopamine transporter
CHEMBL238
 IC50 7.04 7.04 92.0 1
Sodium-dependent noradrenaline transporter
CHEMBL222
 EC50 5.75 5.75 1760.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A3 Ki = 1.65 nM 8.78 Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... 22559880
Adenosine receptor A3 Ki = 1.65 nM 8.78 Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... 25422861
Sodium-dependent dopamine transporter EC50 = 70.0 nM 7.16 Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 c... 28319392
Adenosine receptor A3 Ki = 86.0 nM 7.07 Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HE... 25422861
Sodium-dependent dopamine transporter IC50 = 92.0 nM 7.04 Inhibition of recombinant human DAT expressed in HEK293 cell membranes assessed ... 28319392
Sodium-dependent dopamine transporter EC50 = 128.0 nM 6.89 Enhancing of [3H]mazindol binding to recombinant human DAT expressed in HEK293 c... 28319392
Sodium-dependent noradrenaline transporter EC50 = 1760.0 nM 5.75 Enhancing of [125I]RTI-55 binding to recombinant human NET expressed in HEK293 c... 28319392
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 27000.0 nM 4.57 Inhibition of human ERG by PDSP screening 25422861

Literature References

PubMed DOI Target Context # Activities
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent dopamine transporter 5
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent noradrenaline transporter 5
28319392 10.1021/acs.jmedchem.7b00141 Sodium-dependent serotonin transporter 5
25422861 10.1021/jm501021n Mus musculus 3
22559880 10.1021/jm300396n Adenosine receptor A3 2
25422861 10.1021/jm501021n Adenosine receptor A3 2
25422861 10.1021/jm501021n Unchecked 2
22559880 10.1021/jm300396n Adenosine receptor A1 1
22559880 10.1021/jm300396n Adenosine receptor A2a 1
25422861 10.1021/jm501021n Adenosine receptor A1 1
25422861 10.1021/jm501021n Adenosine receptor A2a 1
25422861 10.1021/jm501021n Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine