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Compound Detail

CHEMBL1076347

TRICLOCARBAN
🧪 Phase II
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🧪 Phase II
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1076347
Name TRICLOCARBAN
Phase Phase II
Structure Type MOL
InChI Key ICUTUKXCWQYESQ-UHFFFAOYSA-N
Therapeutic ✓ Yes

Known Names

3,4,4'-trichlorocarbanilide NSC-72005 TCC Triclocarban
8
Targets
23
Activities
1
Assay Types
0
PK Parameters
20
Publications
4
Known Names

Molecular Properties

315.6
MW (Da)
5.29
ALogP
1
HBA
2
HBD
41.1
PSA (Ų)
0.78
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Flags

Natural Product
USAN Year 1965

Extended Properties

Molecular Formula C13H9Cl3N2O
MW 315.59
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.76

Activity Summary

IC50 23 meas. best 7.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Bifunctional epoxide hydrolase 2
CHEMBL2409
 IC50 7.89 7.89 13.0 1
ADMET
CHEMBL612558
 IC50 7.62 7.62 24.0 1
Unchecked
CHEMBL612545
 IC50 7.25 6.4279 56.0 14
Epoxide hydrolase 1
CHEMBL1968
 IC50 6.92 6.92 120.0 1
Epoxide hydrolase B
CHEMBL1795155
 IC50 6.66 6.66 220.0 1
Epoxide hydrolase 1
CHEMBL1075293
 IC50 6.44 6.44 360.0 1
NACHT, LRR and PYD domains-containing protein 3
CHEMBL1741208
 IC50 6.09 5.96 805.0 2
SARS-CoV-2
CHEMBL4303835
 IC50 5.08 5.08 8330.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Bifunctional epoxide hydrolase 2 IC50 = 13.0 nM 7.89 Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... 21840723
ADMET IC50 = 24.0 nM 7.62 Inhibition of human recombinant soluble epoxide hydrolase using CMNPC as substra... 21953915
Unchecked IC50 = 56.0 nM 7.25 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 61.0 nM 7.21 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Epoxide hydrolase 1 IC50 = 120.0 nM 6.92 Activity Assay: The invention also provide methods for assaying for epoxide hydr... -
Epoxide hydrolase B IC50 = 220.0 nM 6.66 Inhibition of Mycobacterium tuberculosis recombinant EphB expressed in Escherich... 21840723
Unchecked IC50 = 227.9 nM 6.64 PubChem BioAssay. HCT116 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 267.0 nM 6.57 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
Unchecked IC50 = 287.9 nM 6.54 PubChem BioAssay. RKO viability from Cell TiterGlo-IC50. (Class of assay: conf... -
Unchecked IC50 = 323.41 nM 6.49 PubChem BioAssay. DLD-1 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 334.6 nM 6.47 PubChem BioAssay. SNU-C1 viability from Cell TiterGlo-IC50. (Class of assay: c... -
Unchecked IC50 = 362.24 nM 6.44 PubChem BioAssay. GSK3B-pretreated HCT116 viability from Cell TiterGlo-IC50. (... -
Epoxide hydrolase 1 IC50 = 360.0 nM 6.44 Activity Assay: The invention also provide methods for assaying for epoxide hydr... -
Unchecked IC50 = 361.67 nM 6.44 PubChem BioAssay. Colo320 viability from Cell TiterGlo-IC50. (Class of assay: ... -
Unchecked IC50 = 383.3 nM 6.42 PubChem BioAssay. HT-29 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 680.0 nM 6.17 Inhibition Assay: The enzyme also can be detected based on the binding of specif... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 805.0 nM 6.09 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of NALP3 in yeast usi... -
Unchecked IC50 = 897.1 nM 6.05 PubChem BioAssay. SW480 viability from Cell TiterGlo-IC50. (Class of assay: co... -
Unchecked IC50 = 964.0 nM 6.02 Inhibition of transglutaminase in human keratinocytes in presence of 10 uM retin... -
NACHT, LRR and PYD domains-containing protein 3 IC50 = 1490.0 nM 5.83 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of i... -

Literature References

PubMed DOI Target Context # Activities
21953915 10.1124/dmd.111.042283 ADMET 28
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
21953915 10.1124/dmd.111.042283 Liver microsome 6
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A9 4
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A3 2
- 10.6019/CHEMBL4495565 Vero C1008 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A4 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1-6 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A7 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A8 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A10 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 2B4 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 2B7 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 2B15 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 2B17 2
21953915 10.1124/dmd.111.042283 UDP-glucuronosyltransferase 1A1 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2

Data from ChEMBL 36 via Core Engine