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Compound Detail

CHEMBL243185

PHENYLTHIOSEMICARBAZONE
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NC(=S)N/N=C/c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243185
Name PHENYLTHIOSEMICARBAZONE
Phase Preclinical
Structure Type MOL
InChI Key UYHCMAZIKNVDSX-UXBLZVDNSA-N
4
Targets
15
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

179.2
MW (Da)
0.85
ALogP
2
HBA
2
HBD
50.4
PSA (Ų)
0.40
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H9N3S
MW 179.25
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -2.11

Activity Summary

Ki 10 meas. best 6.03
IC50 5 meas. best 6.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.08 6.08 840.0 1
Tyrosinase
CHEMBL3318
 Ki 6.03 5.73 930.0 2
Bifunctional dihydrofolate reductase-thymidylate synthase
CHEMBL1939
 Ki 5.05 4.57 9000.0 7
Tyrosinase
CHEMBL5346
 IC50 4.99 4.99 10200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 840.0 nM 6.08 Inhibition of pieris rapae Phenoloxidase 17258462
Tyrosinase Ki = 930.0 nM 6.03 Mixed-type inhibition of mushroom tyrosinase using L-dopa as substrate preincuba... 31015905
Tyrosinase Ki = 3700.0 nM 5.43 Non-competitive inhibition of mushroom tyrosinase using L-dopa as substrate prei... 31015905
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 9000.0 nM 5.05 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Tyrosinase IC50 = 10200.0 nM 4.99 Inhibition of tyrosinase in mouse B16 cells using L-DOPA as substrate preincubat... 31015905
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 23600.0 nM 4.63 Inhibition constant against wild-type PfDHFR (Plasmodium falciparum dihydrofolat... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 28900.0 nM 4.54 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 29600.0 nM 4.53 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 31000.0 nM 4.51 Inhibition constant against Plasmodium falciparum dihydrofolate reductase 15293997
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 37200.0 nM 4.43 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927
Bifunctional dihydrofolate reductase-thymidylate synthase Ki = 50000.0 nM 4.3 Inhibition constant against PfDHFR (Plasmodium falciparum dihydrofolate reductas... 12825927

Literature References

PubMed DOI Target Context # Activities
12825927 10.1021/jm030781p Bifunctional dihydrofolate reductase-thymidylate synthase 6
28583798 10.1016/j.bmcl.2017.05.057 Mushroom tyrosinase 5
31015905 10.1039/C9MD00005D Tyrosinase 4
8360870 10.1021/jm00068a001 Rattus norvegicus 2
17258462 10.1016/j.bmc.2006.12.038 Unchecked 2
20359890 10.1016/j.bmcl.2010.02.067 B16 2
20863702 10.1016/j.bmcl.2010.08.114 B16 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] B 2
30568755 10.1039/C8MD00399H Amine oxidase [flavin-containing] A 2
8360870 10.1021/jm00068a001 Unchecked 1
15293997 10.1021/jm040769c Bifunctional dihydrofolate reductase-thymidylate synthase 1
29152044 10.1021/acsmedchemlett.7b00186 Snake venom metalloproteinase neuwiedase 1
30568755 10.1039/C8MD00399H Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine