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Compound Detail

CHEMBL280822

CGP-20712A
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Cn1cc(C(F)(F)F)nc1-c1ccc(OCC(O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL280822
Name CGP-20712A
Phase Preclinical
Structure Type MOL
InChI Key GKJZEKSHCJELPL-UHFFFAOYSA-N
6
Targets
21
Activities
3
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

494.5
MW (Da)
2.32
ALogP
8
HBA
4
HBD
131.9
PSA (Ų)
0.30
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25F3N4O5
MW 494.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.77

Activity Summary

Kd 11 meas. best 9.48
Ki 9 meas. best 8.92
EC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Beta-1 adrenergic receptor
CHEMBL213
 Kd 9.48 8.688 0.3 5
Beta-1 adrenergic receptor
CHEMBL213
 Ki 8.92 8.92 1.2 1
Beta-1 adrenergic receptor
CHEMBL3252
 Ki 8.9 7.36 1.3 5
Beta-1 adrenergic receptor
CHEMBL3440
 Ki 8.85 8.85 1.4 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 6.22 6.22 602.6 1
Beta-2 adrenergic receptor
CHEMBL210
 Ki 6.0 6.0 1000.0 1
Beta-2 adrenergic receptor
CHEMBL210
 Kd 5.98 5.835 1047.1 4
Beta-3 adrenergic receptor
CHEMBL246
 Kd 5.26 5.195 5495.4 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Beta-1 adrenergic receptor Kd = 0.3311 nM 9.48 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-1 adrenergic receptor Kd = 1.023 nM 8.99 Antagonist activity at human beta1-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-1 adrenergic receptor Kd = 1.096 nM 8.96 Displacement of [3H](-)CGP12177 from human beta1-AR expressed in CHOK1 cells aft... 28523097
Beta-1 adrenergic receptor Ki = 1.2 nM 8.92 Displacement of [3H]CGP12177 from human beta1 adrenoceptor expressed in HEK293T ... 31151791
Beta-1 adrenergic receptor Ki = 1.259 nM 8.9 Antagonist activity at rat wild type beta-1 adrenergic receptor expressed in CHO... 16759089
Beta-1 adrenergic receptor Ki = 1.4 nM 8.85 Displacement of [3H]CGP12177 from mouse beta1 adrenoceptor expressed in HEK293T ... 31151791
Beta-1 adrenergic receptor Kd = 1.622 nM 8.79 Displacement of [3H]-CGP12177 from human beta1 adrenoceptor expressed in CHOK1 c... 23614528
Beta-1 adrenergic receptor Ki = 1.995 nM 8.7 Antagonist activity at rat beta-1 adrenergic receptor Y356F mutant expressed in ... 16759089
Beta-1 adrenergic receptor Ki = 7.943 nM 8.1 Antagonist activity at rat beta-1 adrenergic receptor W134A mutant expressed in ... 16759089
Beta-1 adrenergic receptor Kd = 60.26 nM 7.22 Antagonist activity at human beta1 adrenoceptor expressed in CHOK1 cells assesse... 23614528
5-hydroxytryptamine receptor 1A Ki = 602.56 nM 6.22 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) r... 8568799
Beta-1 adrenergic receptor Ki = 794.33 nM 6.1 Antagonist activity at rat beta-1 adrenergic receptor S190A mutant expressed in ... 16759089
Beta-2 adrenergic receptor Ki = 1000.0 nM 6.0 Displacement of [3H]CGP12177 from human beta2 adrenoceptor expressed in CHO cell... 31151791
Beta-2 adrenergic receptor Kd = 1047.13 nM 5.98 Antagonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-2 adrenergic receptor Kd = 1445.44 nM 5.84 Displacement of [3H](-)CGP12177 from human beta2-AR expressed in CHOK1 cells aft... 28523097
Beta-2 adrenergic receptor Kd = 1513.56 nM 5.82 Displacement of [3H]-CGP12177 from human beta2 adrenoceptor expressed in CHOK1 c... 23614528
Beta-2 adrenergic receptor Kd = 1995.26 nM 5.7 Antagonist activity at human beta2-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-3 adrenergic receptor Kd = 5495.41 nM 5.26 Antagonist activity at human beta3 adrenoceptor expressed in CHOK1 cells assesse... 23614528
Beta-3 adrenergic receptor Kd = 7413.1 nM 5.13 Antagonist activity at human beta3-adrenergic receptor expressed in CHO-K1 cells... 36495629
Beta-2 adrenergic receptor EC50 = 10000.0 nM 5.0 Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed a... 23614528

Literature References

PubMed DOI Target Context # Activities
16759089 10.1021/jm050624l Beta-1 adrenergic receptor 5
23614528 10.1021/jm400348g Beta-1 adrenergic receptor 4
23614528 10.1021/jm400348g Beta-2 adrenergic receptor 4
31151791 10.1016/j.bmc.2019.05.034 Unchecked 3
23614528 10.1021/jm400348g Unchecked 2
23614528 10.1021/jm400348g Beta-3 adrenergic receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
31151791 10.1016/j.bmc.2019.05.034 Beta-1 adrenergic receptor 2
36495629 10.1016/j.ejmech.2022.114961 Beta-3 adrenergic receptor 1
8568799 10.1021/jm950410b 5-hydroxytryptamine receptor 1A 1
36495629 10.1016/j.ejmech.2022.114961 Beta-2 adrenergic receptor 1
36495629 10.1016/j.ejmech.2022.114961 Beta-1 adrenergic receptor 1
31151791 10.1016/j.bmc.2019.05.034 Beta-2 adrenergic receptor 1
31083995 10.1021/acs.jmedchem.8b01325 Unchecked 1
28523097 10.1021/acsmedchemlett.6b00363 Unchecked 1
28523097 10.1021/acsmedchemlett.6b00363 Beta-2 adrenergic receptor 1
28523097 10.1021/acsmedchemlett.6b00363 Beta-1 adrenergic receptor 1

Data from ChEMBL 36 via Core Engine