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Compound Detail

CHEMBL60254

BALANOL
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O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL60254
Name BALANOL
Phase Preclinical
Structure Type MOL
InChI Key XYUFCXJZFZPEJD-XMSQKQJNSA-N
22
Targets
80
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

550.5
MW (Da)
2.15
ALogP
10
HBA
7
HBD
202.7
PSA (Ų)
0.17
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C28H26N2O10
MW 550.52
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.54

Activity Summary

IC50 72 meas. best 8.52
Kd 4 meas. best 8.8
Ki 4 meas. best 8.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
cGMP-dependent protein kinase 1
CHEMBL4273
 Kd 8.8 8.8 1.6 1
Protein kinase C beta type
CHEMBL3045
 Kd 8.74 8.74 1.8 1
Protein kinase C eta type
CHEMBL3616
 IC50 8.52 8.085 3.0 8
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 IC50 8.41 7.855 3.9 2
cAMP-dependent protein kinase catalytic subunit alpha
CHEMBL4101
 Kd 8.41 8.41 3.9 1
Unchecked
CHEMBL612545
 IC50 8.4 7.804 4.0 5
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 IC50 8.4 8.4 4.0 1
Protein kinase C delta type
CHEMBL2996
 IC50 8.4 7.7229 4.0 7
cAMP-dependent protein kinase (PKA)
CHEMBL2094138
 Ki 8.33 8.33 4.7 2
Protein kinase C (PKC)
CHEMBL2093867
 Ki 8.28 8.28 5.3 2
Protein kinase C alpha type
CHEMBL299
 Kd 8.19 8.19 6.4 1
Protein kinase C beta type
CHEMBL3045
 IC50 8.0 7.7062 10.0 13
Protein kinase C epsilon type
CHEMBL3582
 IC50 8.0 7.5343 10.0 7
Protein kinase C gamma type
CHEMBL2938
 IC50 8.0 7.7017 10.0 6
Protein kinase C alpha type
CHEMBL299
 IC50 7.52 7.3071 30.0 7
Beta-adrenergic receptor kinase 1
CHEMBL3711550
 IC50 7.46 7.46 35.0 1
Beta-adrenergic receptor kinase 1
CHEMBL4079
 IC50 7.38 7.38 42.0 2
G protein-coupled receptor kinase 3
CHEMBL1075166
 IC50 7.33 7.33 47.0 1
G protein-coupled receptor kinase 5
CHEMBL5678
 IC50 6.8 6.8 160.0 1
Rhodopsin kinase GRK7
CHEMBL1075133
 IC50 6.75 6.75 180.0 1
G protein-coupled receptor kinase 4
CHEMBL5861
 IC50 6.58 6.58 260.0 1
Rhodopsin kinase GRK1
CHEMBL5607
 IC50 6.47 6.47 340.0 1
G protein-coupled receptor kinase 5
CHEMBL3879830
 IC50 6.36 6.36 440.0 1
G protein-coupled receptor kinase 6
CHEMBL6144
 IC50 6.31 6.31 490.0 1
Protein kinase C zeta type
CHEMBL3438
 IC50 5.46 5.348 3500.0 5
Rhodopsin kinase GRK1
CHEMBL3879860
 IC50 5.39 5.39 4100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
cGMP-dependent protein kinase 1 Kd = 1.6 nM 8.8 Binding affinity to human recombinant N-terminal GST-tagged PKGalpha expressed i... 27362616
Protein kinase C beta type Kd = 1.8 nM 8.74 Binding affinity to PKCbeta2 (unknown origin) using Lys-Arg-Thr-Leu-Arg-Arg as s... 27362616
Protein kinase C eta type IC50 = 3.0 nM 8.52 Inhibitory concentration against recombinant human Protein kinase C eta isozyme 9003521
Protein kinase C eta type IC50 = 3.0 nM 8.52 Evaluated against recombinant human Protein kinase C eta 8978850
Protein kinase C eta type IC50 = 3.0 nM 8.52 Inhibition of Protein kinase C eta -
cAMP-dependent protein kinase catalytic subunit alpha IC50 = 3.9 nM 8.41 Inhibition of human PKAC-alpha 36055000
cAMP-dependent protein kinase catalytic subunit alpha Kd = 3.9 nM 8.41 Binding affinity to PKAalpha (unknown origin) using Lys-Arg-Thr-Leu-Arg-Arg as s... 27362616
Protein kinase C delta type IC50 = 4.0 nM 8.4 Inhibitory concentration against recombinant human Protein kinase C delta isozym... 9003521
Unchecked IC50 = 4.0 nM 8.4 Inhibition of cAMP-dependent protein kinase 21413808
Unchecked IC50 = 4.0 nM 8.4 Inhibition of Protein kinase C 21413808
Protein kinase C eta type IC50 = 4.0 nM 8.4 Inhibition of PKCeta (unknown origin) by IMAP kinase assay 35167283
cAMP-dependent protein kinase (PKA) IC50 = 4.0 nM 8.4 Inhibition of PKA (unknown origin) 35167283
cAMP-dependent protein kinase (PKA) Ki = 4.7 nM 8.33 Inhibitory constant against the protein kinase A 16134928
cAMP-dependent protein kinase (PKA) Ki = 4.7 nM 8.33 Inhibitory constant against the protein kinase A 16134928
Protein kinase C (PKC) Ki = 5.3 nM 8.28 Inhibitory constant against protein kinase C 16134928
Protein kinase C (PKC) Ki = 5.3 nM 8.28 Inhibitory constant against protein kinase C 16134928
Protein kinase C alpha type Kd = 6.4 nM 8.19 Binding affinity to PKCalpha (unknown origin) using Lys-Arg-Thr-Leu-Arg-Arg as s... 27362616
Protein kinase C epsilon type IC50 = 10.0 nM 8.0 Inhibitory concentration against recombinant human Protein kinase C epsilon isoz... 9003521
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibitory concentration against recombinant human Protein kinase C beta 2 isozy... 9003521
Protein kinase C beta type IC50 = 10.0 nM 8.0 Inhibitory concentration against recombinant human Protein kinase C beta 1 isozy... 9003521

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(95)00344-S Protein kinase C beta type 4
8978850 10.1021/jm960581w Unchecked 3
- 10.1016/0960-894X(95)00344-S Protein kinase C delta type 2
9003521 10.1021/jm960497g Protein kinase C beta type 2
8978850 10.1021/jm960581w Protein kinase C beta type 2
21413808 10.1021/jm1013693 Unchecked 2
16134928 10.1021/jm050524f cAMP-dependent protein kinase (PKA) 2
16134928 10.1021/jm050524f Protein kinase C (PKC) 2
- 10.1016/0960-894X(95)00344-S Protein kinase C zeta type 2
- 10.1016/0960-894X(95)00344-S Protein kinase C eta type 2
- 10.1016/0960-894X(95)00344-S Protein kinase C epsilon type 2
- 10.1016/0960-894X(95)00344-S Protein kinase C gamma type 2
- 10.1016/0960-894X(95)00344-S Protein kinase C alpha type 2
- 10.1016/0960-894X(95)00367-3 Protein kinase C beta type 2
- 10.1016/0960-894X(95)00365-Z Protein kinase C beta type 2
- 10.1016/0960-894X(95)00365-Z Protein kinase C alpha type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C zeta type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C eta type 1
- 10.1016/0960-894X(95)00365-Z Protein kinase C epsilon type 1
36055000 10.1016/j.ejmech.2022.114668 cAMP-dependent protein kinase catalytic subunit alpha 1

Data from ChEMBL 36 via Core Engine