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Compound Detail

CHEMBL24147

RESORCINOL
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Basic Information

ChEMBL ID CHEMBL24147
Name RESORCINOL
Phase Preclinical
Structure Type MOL
InChI Key GHMLBKRAJCXXBS-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

Benzene-1,3-diol C.i. oxidation base 31 C.I.-76505 D.d.d. FEMA NO. 3589 NSC-1571 Resorcin Resorcinol Resorcinum Tilloderm
10
Targets
28
Activities
3
Assay Types
0
PK Parameters
20
Publications
10
Known Names
2
Indications

Molecular Properties

110.1
MW (Da)
1.10
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.52
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product

Extended Properties

Molecular Formula C6H6O2
MW 110.11
Aromatic Rings 1
Heavy Atoms 8
NP-Likeness 0.66

Indications

Acne Vulgaris Eye Infections

ATC Classification

D10AX02
resorcinol
Level 1: DERMATOLOGICALS
Level 2: ANTI-ACNE PREPARATIONS
S01AX06
resorcinol
Level 1: SENSORY ORGANS
Level 2: OPHTHALMOLOGICALS

Activity Summary

Ki 21 meas. best 8.06
IC50 6 meas. best 5.44
Kd 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.06 7.1067 8.7 3
Prostaglandin G/H synthase 1
CHEMBL2949
 IC50 5.44 4.975 3600.0 2
Carbonic anhydrase
CHEMBL1795125
 Ki 5.19 5.19 6420.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.15 5.15 7100.0 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.12 5.12 7500.0 1
Carbonic anhydrase 2
CHEMBL205
 Ki 5.11 5.11 7700.0 3
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.06 5.06 8700.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 4.97 4.97 10700.0 1
Carbonic anhydrase 13
CHEMBL2186
 Ki 4.2 4.2 62600.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 4.16 4.16 69700.0 1
Prostaglandin G/H synthase 1
CHEMBL2949
 Kd 4.06 4.06 86900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 8.72 nM 8.06 Inhibition of Crotalus adamanteus venom PLA2 assessed as effect on 1-hexadecanoy... 18423943
Unchecked Ki = 8.83 nM 8.05 Inhibition of Crotalus adamanteus venom PLA2 assessed as effect on 1-hexadecanoy... 18423943
Prostaglandin G/H synthase 1 IC50 = 3600.0 nM 5.44 Inhibition of peroxidase activity of COX1 in heep seminal vesicle by TMPD assay 15568761
Unchecked Ki = 6100.0 nM 5.21 Inhibition of Malassezia globosa recombinant beta-carbonic anhydrase preincubate... 28343756
Carbonic anhydrase Ki = 6420.0 nM 5.19 Inhibition of Dicentrarchus labrax CA using 4-nitrophenylacetate substrate by es... 21669522
Carbonic anhydrase 5B, mitochondrial Ki = 7100.0 nM 5.15 Inhibition of human carbonic anhydrase 5B by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 12 Ki = 7500.0 nM 5.12 Inhibition of human carbonic anhydrase 12 catalytic domain by stopped-flow CO2 h... 18579385
Carbonic anhydrase 2 Ki = 7700.0 nM 5.11 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay 18501600
Carbonic anhydrase 2 Ki = 7700.0 nM 5.11 Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 2 Ki = 7700.0 nM 5.11 Inhibition of human erythrocytes CA2 using 4-nitrophenylacetate as substrate by ... 26073005
Carbonic anhydrase 5A, mitochondrial Ki = 8700.0 nM 5.06 Inhibition of human carbonic anhydrase 5A by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 14 Ki = 10700.0 nM 4.97 Inhibition of human carbonic anhydrase 14 by stopped-flow CO2 hydration assay 18579385
Prostaglandin G/H synthase 1 IC50 = 30800.0 nM 4.51 Inhibition of cyclooxygenase activity of COX1 in sheep seminal vesicle in presen... 15568761
Carbonic anhydrase 13 Ki = 62600.0 nM 4.2 Inhibition of mouse carbonic anhydrase 13 by stopped-flow CO2 hydration assay 18579385
Carbonic anhydrase 9 Ki = 69700.0 nM 4.16 Inhibition of human carbonic anhydrase 9 catalytic domain by stopped-flow CO2 hy... 18579385
Prostaglandin G/H synthase 1 Kd = 86900.0 nM 4.06 Binding affinity to COX1 in sheep seminal vesicle 15568761

Literature References

PubMed DOI Target Context # Activities
27480027 10.1016/j.bmc.2016.07.048 Tyrosinase 9
26986086 10.1016/j.ejmech.2016.03.008 Unchecked 8
16789751 10.1021/jm060230+ ADMET 8
18423943 10.1016/j.ejmech.2008.02.043 Unchecked 6
18681481 10.1021/np8002673 Staphylococcus aureus 6
15568761 10.1021/np0498410 Prostaglandin G/H synthase 1 5
23352755 10.1016/j.bmc.2012.12.031 Tyrosinase 4
6802973 10.1021/jm00345a016 No relevant target 3
16279782 10.1021/jm050567w L1210 3
28343756 10.1016/j.bmc.2017.03.026 Unchecked 3
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
6802973 10.1021/jm00345a016 Bacillus subtilis 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26073005 10.1016/j.bmcl.2015.05.073 Carbonic anhydrase 1 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
8021657 10.1021/np50106a021 Tyrosinase 2
16789751 10.1021/jm060230+ Homo sapiens 1
38262119 10.1016/j.ejmech.2024.116165 Tyrosinase 1
17300161 10.1021/jm0611105 No relevant target 1
7310804 10.1021/jm00143a008 ADMET 1

Data from ChEMBL 36 via Core Engine