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Compound Detail

CHEMBL48310

HINOKITIOL
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CC(C)c1cccc(=O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL48310
Name HINOKITIOL
Phase Preclinical
Structure Type MOL
InChI Key FUWUEFKEXZQKKA-UHFFFAOYSA-N
16
Targets
25
Activities
3
Assay Types
1
PK Parameters
20
Publications
0
Known Names

Molecular Properties

164.2
MW (Da)
1.88
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H12O2
MW 164.20
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness 0.51

Activity Summary

IC50 18 meas. best 7.05
Ki 6 meas. best 8.48
EC50 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone deacetylase 4
CHEMBL3524
 Ki 8.48 8.48 3.3 1
Histone deacetylase 2
CHEMBL1937
 Ki 7.81 7.81 15.4 1
Tyrosinase
CHEMBL3318
 Ki 7.22 7.22 60.0 1
Tyrosinase
CHEMBL3318
 IC50 7.05 7.05 90.0 3
Mushroom tyrosinase
CHEMBL6066154
 Ki 7.05 7.05 90.0 1
Histone deacetylase 8
CHEMBL3192
 Ki 6.98 6.865 105.0 2
FM3A
CHEMBL614297
 IC50 5.96 5.96 1100.0 1
Unchecked
CHEMBL612545
 IC50 5.64 5.525 2267.0 2
Carboxypeptidase A1
CHEMBL3481
 IC50 5.56 5.56 2760.0 1
ADMET
CHEMBL612558
 IC50 5.46 5.46 3500.0 1
MDM2-MDMX
CHEMBL4106123
 IC50 5.45 5.45 3580.0 1
SW-620
CHEMBL612262
 IC50 5.36 5.36 4400.0 1
HCT-116
CHEMBL394
 IC50 5.35 5.35 4500.0 1
HT-22
CHEMBL614316
 EC50 5.32 5.32 4800.0 1
Tyrosinase
CHEMBL1973
 IC50 5.05 5.05 8980.0 3
Collagenase ColG
CHEMBL2268009
 IC50 4.62 4.62 24000.0 1
Thermolysin
CHEMBL3392
 IC50 4.21 4.21 61000.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone deacetylase 4 Ki = 3.32 nM 8.48 Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and... -
Histone deacetylase 2 Ki = 15.44 nM 7.81 Inhibition of human recombinant HDAC2 by Michaelis-Menten equation analysis 24900743
Tyrosinase Ki = 60.0 nM 7.22 Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Burke ... 20947360
Tyrosinase IC50 = 90.0 nM 7.05 Inhibition of mushroom tyrosinase after 15 mins 20947360
Tyrosinase IC50 = 90.0 nM 7.05 Non-competitive inhibition of mushroom tyrosinase 25288494
Tyrosinase IC50 = 90.0 nM 7.05 Inhibition of mushroom tyrosinase 29763564
Mushroom tyrosinase Ki = 90.0 nM 7.05 Binding affinity to mushroom Tyrosinase using L-DOPA as substrate assessed as in... 37487307
Histone deacetylase 8 Ki = 105.0 nM 6.98 Inhibition Assay: Key enzyme kinetic parameters for one class I HDAC (HDAC8) and... -
Histone deacetylase 8 Ki = 177.95 nM 6.75 Inhibition of human recombinant HDAC8 by Michaelis-Menten equation analysis 24900743
FM3A IC50 = 1100.0 nM 5.96 Inhibit growth of FM3A cells by 50% 1732542
Unchecked IC50 = 2267.0 nM 5.64 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Carboxypeptidase A1 IC50 = 2760.0 nM 5.56 Inhibition of Bos taurus (bovine) pancrease carboxypeptidase A after 15 min 14519960
ADMET IC50 = 3500.0 nM 5.46 Inhibit growth of KB cells by 50% 1732542
MDM2-MDMX IC50 = 3580.0 nM 5.45 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
Unchecked IC50 = 3890.0 nM 5.41 PUBCHEM_BIOASSAY: Dose Response confirmation of Inhibitors of Mdm2/MdmX interact... -
SW-620 IC50 = 4400.0 nM 5.36 Cytotoxicity against human SW620 cells after 24 to 72 hrs 24308647
HCT-116 IC50 = 4500.0 nM 5.35 Cytotoxicity against human HCT116 cells after 24 to 72 hrs 24308647
HT-22 EC50 = 4800.0 nM 5.32 Neuroprotective activity against glutamate-mediated oxidative stress-induced cel... 20045220
Tyrosinase IC50 = 8980.0 nM 5.05 Competitive inhibition of tyrosinase in human G-361 cells incubated for 10 mins ... 25288494
Tyrosinase IC50 = 8980.0 nM 5.05 Inhibition of human tyrosinase 29763564

Literature References

PubMed DOI Target Context # Activities
24308647 10.1021/np4005135 SW-620 40
24308647 10.1021/np4005135 HCT-116 36
10963310 10.1248/bpb.23.995 Coptotermes formosanus 13
15187442 10.1248/bpb.27.899 Reticulitermes speratus 13
14519960 10.1248/bpb.26.1487 Coptotermes formosanus 9
10963310 10.1248/bpb.23.995 Tyrophagus putrescentiae 8
14519960 10.1248/bpb.26.1487 Dermatophagoides farinae 8
27094954 10.1021/acs.jmedchem.6b00465 Unchecked 6
14519960 10.1248/bpb.26.1487 Tyrophagus putrescentiae 6
15187442 10.1248/bpb.27.899 Dermatophagoides farinae 5
20947360 10.1016/j.bmc.2010.08.056 Tyrosinase 4
25288494 10.1016/j.bmc.2014.08.027 Tyrosinase 4
6502608 10.1021/jm00378a041 Mus musculus 4
15187442 10.1248/bpb.27.899 NON-PROTEIN TARGET 3
20045220 10.1016/j.ejmech.2009.12.006 HT-22 3
24308647 10.1021/np4005135 ADMET 3
15187442 10.1248/bpb.27.899 Legionella pneumophila 2
6502608 10.1021/jm00378a041 KB 2
29763564 10.1021/acs.jmedchem.7b00967 Tyrosinase 2
1732542 10.1021/jm00080a010 FM3A 2

Data from ChEMBL 36 via Core Engine