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Compound Detail

CHEMBL1200471

PYRITHIONE ZINC
💊 Approved Drug
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💊 Approved Drug
[O-][n+]1ccccc1[S-].[O-][n+]1ccccc1[S-].[Zn+2]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1200471
Name PYRITHIONE ZINC
Phase Approved
Structure Type MOL
InChI Key OTPSWLRZXRHDNX-UHFFFAOYSA-L
Therapeutic ✓ Yes
Parent Compound CHEMBL1356238
Active Moiety CHEMBL1356238

Known Names

Head & shoulders conditioner NSC-290409 Piritiona cincica Pyrithione zinc Pyrithione zinc derivative Pyrithione zincique Revlon zp11 Sebulon shampoo Zinc pyridinethione Zinc pyrithione Zinc pyrithone Zincpolyanemine
11
Targets
21
Activities
2
Assay Types
0
PK Parameters
18
Publications
12
Known Names
1
Mechanisms

Molecular Properties

127.2
MW (Da)
0.61
ALogP
2
HBA
1
HBD
26.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 1986
Availability Discontinued
Chirality Achiral

Routes of Administration

Topical

Flags

Natural Product
USAN Year 1966

Extended Properties

Molecular Formula C10H8N2O2S2Zn
MW 317.71
Aromatic Rings 1
Heavy Atoms 8
NP-Likeness -0.83

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Unknown - - ✓ ✓

ATC Classification

D11AX12
pyrithione zinc
Level 1: DERMATOLOGICALS
Level 2: OTHER DERMATOLOGICAL PREPARATIONS

Activity Summary

Ki 20 meas. best 5.79
IC50 1 meas. best 5.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 3
CHEMBL2885
 Ki 5.79 5.79 1620.0 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 5.76 5.76 1720.0 2
Carbonic anhydrase 6
CHEMBL3025
 Ki 5.62 5.62 2410.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 5.61 5.61 2460.0 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.54 5.54 2910.0 2
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 5.45 5.45 3550.0 2
Carbonic anhydrase 13
CHEMBL3912
 Ki 5.38 5.38 4150.0 2
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 5.29 5.29 5120.0 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 5.27 5.27 5400.0 2
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.21 5.21 6130.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.11 5.11 7760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 3 Ki = 1620.0 nM 5.79 Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to... 22365761
Carbonic anhydrase 3 Ki = 1620.0 nM 5.79 Inhibition of human recombinant carbonic anhydrase 3 preincubated for 15 mins to... 22365761
Carbonic anhydrase 9 Ki = 1720.0 nM 5.76 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins to... 22365761
Carbonic anhydrase 9 Ki = 1720.0 nM 5.76 Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins to... 22365761
Carbonic anhydrase 6 Ki = 2410.0 nM 5.62 Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to... 22365761
Carbonic anhydrase 6 Ki = 2410.0 nM 5.62 Inhibition of human recombinant carbonic anhydrase 6 preincubated for 15 mins to... 22365761
Replicase polyprotein 1ab IC50 = 2460.0 nM 5.61 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Carbonic anhydrase 14 Ki = 2910.0 nM 5.54 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins t... 22365761
Carbonic anhydrase 14 Ki = 2910.0 nM 5.54 Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins t... 22365761
Carbonic anhydrase 5B, mitochondrial Ki = 3550.0 nM 5.45 Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins t... 22365761
Carbonic anhydrase 5B, mitochondrial Ki = 3550.0 nM 5.45 Inhibition of human recombinant carbonic anhydrase 5B preincubated for 15 mins t... 22365761
Carbonic anhydrase 13 Ki = 4150.0 nM 5.38 Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins t... 22365761
Carbonic anhydrase 13 Ki = 4150.0 nM 5.38 Inhibition of human recombinant carbonic anhydrase 13 preincubated for 15 mins t... 22365761
Carbonic anhydrase 5A, mitochondrial Ki = 5120.0 nM 5.29 Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins t... 22365761
Carbonic anhydrase 5A, mitochondrial Ki = 5120.0 nM 5.29 Inhibition of human recombinant carbonic anhydrase 5A preincubated for 15 mins t... 22365761
Carbonic anhydrase 12 Ki = 5400.0 nM 5.27 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins t... 22365761
Carbonic anhydrase 12 Ki = 5400.0 nM 5.27 Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins t... 22365761
Carbonic anhydrase 4 Ki = 6130.0 nM 5.21 Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to... 22365761
Carbonic anhydrase 4 Ki = 6130.0 nM 5.21 Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins to... 22365761
Carbonic anhydrase 7 Ki = 7760.0 nM 5.11 Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins to... 22365761

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 6 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 3 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 9 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 2 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 14 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 5B, mitochondrial 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 13 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 5A, mitochondrial 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 12 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 4 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 7 2
22365761 10.1016/j.bmcl.2012.01.129 Carbonic anhydrase 1 2
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B1 1
23571415 10.1124/mol.112.084152 Solute carrier organic anion transporter family member 1B3 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1

Data from ChEMBL 36 via Core Engine