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Compound Detail

CHEMBL1316674

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CCCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CCCO)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1316674
Phase Preclinical
Structure Type MOL
InChI Key CIBIXJYFYPFMTN-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
2.15
ALogP
6
HBA
2
HBD
92.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H30N4O3
MW 386.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.19

Activity Summary

Ki 8 meas. best 9.91
Kd 2 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Adenosine receptor A1
CHEMBL318
 Ki 9.91 9.91 0.1 1
Adenosine receptor A1
CHEMBL226
 Kd 9.19 9.19 0.6 1
Adenosine receptor A1
CHEMBL226
 Ki 9.15 9.15 0.7 2
Adenosine receptor A2a
CHEMBL251
 Kd 8.61 8.61 2.4 1
Adenosine receptor A2b
CHEMBL255
 Ki 6.73 6.73 187.0 1
Adenosine receptor A2a
CHEMBL302
 Ki 6.26 6.26 552.0 1
Adenosine receptor A2a
CHEMBL251
 Ki 6.01 6.01 980.0 1
Adenosine receptor A3
CHEMBL256
 Ki 5.64 5.64 2300.0 1
Adenosine receptor A3
CHEMBL3360
 Ki 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Adenosine receptor A1 Ki = 0.124 nM 9.91 Displacement of [3H]CCPA from adenosine receptor A1 in rat brain cortex membrane... 31780082
Adenosine receptor A1 Kd = 0.641 nM 9.19 The A1-StaR receptor has been purified from membranes in n-decyl-beta-D-maltosid... -
Adenosine receptor A1 Ki = 0.7 nM 9.15 Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell ... 31780082
Adenosine receptor A1 Ki = 0.7 nM 9.15 Antagonist activity at adenosine A1 receptor (unknown origin) 34695776
Adenosine receptor A2a Kd = 2.447 nM 8.61 The A2A-StaR2 receptor has been purified from membranes in n-decyl-beta-D-maltos... -
Adenosine receptor A2b Ki = 187.0 nM 6.73 Displacement of [3H]PSB-603 from human adenosine receptor A2B expressed in CHO c... 31780082
Adenosine receptor A2a Ki = 552.0 nM 6.26 Displacement of [3H]MSX2 from adenosine receptor A2A in rat brain striatum membr... 31780082
Adenosine receptor A2a Ki = 980.0 nM 6.01 Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 c... 31780082
Adenosine receptor A3 Ki = 2300.0 nM 5.64 Displacement of [3H]PSB-11 from human adenosine receptor A3 expressed in CHO cel... 31780082
Adenosine receptor A3 Ki = 6500.0 nM 5.19 Displacement of [3H]NECA from rat adenosine receptor A3 expressed in CHO cell me... 31780082

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885741 Adenosine receptor A1 3
- 10.6019/CHEMBL3885741 Adenosine receptor A2a 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A1 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2a 2
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A3 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1
31780082 10.1016/j.ejmech.2019.111879 Adenosine receptor A2b 1
34695776 10.1016/j.ejmech.2021.113907 Adenosine receptor A1 1

Data from ChEMBL 36 via Core Engine