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Compound Detail

CHEMBL100646

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CO/C(O)=C1/C(C)=NC(C)=C(C(=O)OCc2ccccc2)C1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL100646
Phase Preclinical
Structure Type MOL
InChI Key SIPQNIXMNBZWJF-BMRADRMJSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

315.4
MW (Da)
3.53
ALogP
5
HBA
1
HBD
68.1
PSA (Ų)
0.68
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 C18H21NO4
MW 315.37
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness -0.59

Activity Summary

Ki 7 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095177
 Ki 5.93 5.93 1170.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.56 5.56 2780.0 2
Adenosine receptor A1
CHEMBL318
 Ki 5.19 5.19 6450.0 2
Adenosine receptor A2a
CHEMBL302
 Ki 5.01 5.01 9720.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel Ki = 1170.0 nM 5.93 Inhibition of [3H]-isradipine binding to L-type [Ca2+] channel of rat brain memb... 8709132
Adenosine receptor A3 Ki = 2780.0 nM 5.56 Inhibition of [125I]- AB-MECA binding to human Adenosine A3 receptors expressed ... 8917655
Adenosine receptor A3 Ki = 2780.0 nM 5.56 Displacement of [125]AB-MECA binding to human Adenosine A3 receptor expressed in... 8709132
Adenosine receptor A1 Ki = 6450.0 nM 5.19 Binding affinity against adenosine A1 receptor in rat cerebral cortex membrane b... 8917655
Adenosine receptor A1 Ki = 6450.0 nM 5.19 Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membra... 8709132
Adenosine receptor A2a Ki = 9720.0 nM 5.01 Displacement of [3H]-CGS- 21680 from Adenosine A2A receptor of rat striatal memb... 8917655
Adenosine receptor A2a Ki = 9720.0 nM 5.01 Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striata... 8709132

Literature References

PubMed DOI Target Context # Activities
8917655 10.1021/jm960457c Adenosine receptor A1 1
8917655 10.1021/jm960457c Adenosine receptor A2a 1
8917655 10.1021/jm960457c Adenosine receptor A3 1
8917655 10.1021/jm960457c Unchecked 1
8709132 10.1021/jm9600205 Adenosine receptor A1 1
8709132 10.1021/jm9600205 Adenosine receptor A2a 1
8709132 10.1021/jm9600205 Adenosine receptor A3 1
8709132 10.1021/jm9600205 Voltage-gated L-type calcium channel 1

Data from ChEMBL 36 via Core Engine