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Compound Detail

CHEMBL388676

CAPTAN
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O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388676
Name CAPTAN
Phase Preclinical
Structure Type MOL
InChI Key LDVVMCZRFWMZSG-UHFFFAOYSA-N
9
Targets
31
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

300.6
MW (Da)
2.91
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.32
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 C9H8Cl3NO2S
MW 300.59
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness 0.44

Activity Summary

IC50 31 meas. best 7.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.1 6.1327 78.8 11
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.17 6.17 670.0 1
Phomopsis obscurans
CHEMBL2367277
 IC50 5.96 5.6633 1100.0 3
Botrytis cinerea
CHEMBL612399
 IC50 5.85 5.7 1400.0 2
Colletotrichum fragariae
CHEMBL613949
 IC50 5.8 5.6667 1600.0 3
Colletotrichum acutatum
CHEMBL2366942
 IC50 5.68 5.52 2100.0 3
Colletotrichum gloeosporioides
CHEMBL613348
 IC50 5.68 5.505 2100.0 2
Fusarium oxysporum
CHEMBL612648
 IC50 5.66 5.3125 2200.0 4
Plasmopara viticola
CHEMBL612463
 IC50 4.75 4.725 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 78.8 nM 7.1 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 305.7 nM 6.51 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 348.1 nM 6.46 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 402.3 nM 6.39 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 499.7 nM 6.3 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 510.9 nM 6.29 PubChem BioAssay. alkaline phosphatase stimulation in WNT3A conditioned C2C12 ce... -
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Unchecked IC50 = 902.6 nM 6.04 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Phomopsis obscurans IC50 = 1100.0 nM 5.96 Antifungal activity against Phomopsis obscurans assessed as inhibition of fungal... 18557621
Botrytis cinerea IC50 = 1400.0 nM 5.85 Antifungal activity against Botryotinia fuckeliana assessed as inhibition of fun... 18557621
Colletotrichum fragariae IC50 = 1600.0 nM 5.8 Antifungal activity against Colletotrichum fragariae assessed as inhibition of f... 18557621
Unchecked IC50 = 1785.0 nM 5.75 PubChem BioAssay. Decreased HeLa cell count-IC50. (Class of assay: confirmator... -
Unchecked IC50 = 1764.5 nM 5.75 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Colletotrichum acutatum IC50 = 2100.0 nM 5.68 Antifungal activity against Colletotrichum acutatum after 72 hr by 96-well micro... 16506815
Colletotrichum gloeosporioides IC50 = 2100.0 nM 5.68 Antifungal activity against Colletotrichum gloeosporioides assessed as inhibitio... 18557621
Colletotrichum fragariae IC50 = 2100.0 nM 5.68 Antifungal activity against Colletotrichum fragariae after 72 hr by 96-well micr... 16506815
Fusarium oxysporum IC50 = 2200.0 nM 5.66 Antifungal activity against Fusarium oxysporum after 48 hr by 96-well microtiter... 16506815
Unchecked IC50 = 2206.8 nM 5.66 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Phomopsis obscurans IC50 = 2400.0 nM 5.62 Antifungal activity against Phomopsis obscurans after 48 hr by 96-well microtite... 16506815
Colletotrichum acutatum IC50 = 2500.0 nM 5.6 Antifungal activity against Colletotrichum acutatum assessed as inhibition of fu... 18557621

Literature References

PubMed DOI Target Context # Activities
17696332 10.1021/jm061288r Fusarium proliferatum 7
17696332 10.1021/jm061288r Fusarium solani 7
17696332 10.1021/jm061288r Fusarium oxysporum 7
19899322 10.3923/pjbs.2009.1119.1126 Aspergillus niger 6
- 10.1584/jpestics.D11-055 Clonostachys rosea 6
19899322 10.3923/pjbs.2009.1119.1126 Aspergillus flavus 6
19899322 10.3923/pjbs.2009.1119.1126 Alternaria solani 6
19899322 10.3923/pjbs.2009.1119.1126 Curvularia 6
19899322 10.3923/pjbs.2009.1119.1126 Fusarium verticillioides 6
19899322 10.3923/pjbs.2009.1119.1126 Rhizoctonia solani 6
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
16506815 10.1021/jf052702j Plasmopara viticola 2
16506815 10.1021/jf052702j Colletotrichum acutatum 2
16506815 10.1021/jf052702j Colletotrichum gloeosporioides 2
- 10.1016/j.cropro.2006.06.008 Musa acuminata AAA Group 2
16506815 10.1021/jf052702j Fusarium oxysporum 2
18557621 10.1021/jf8008662 Fusarium oxysporum 2
- 10.1021/np50040a007 Sporotrichum 2
16506815 10.1021/jf052702j Phomopsis obscurans 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine