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Compound Detail

CHEMBL460499

CARMOFUR
🧪 Phase II
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🧪 Phase II
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL460499
Name CARMOFUR
Phase Phase II
Structure Type MOL
InChI Key AOCCBINRVIKJHY-UHFFFAOYSA-N

Known Names

Carmofur Mifurol NSC-758963
9
Targets
27
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
1
Indications

Molecular Properties

257.3
MW (Da)
0.81
ALogP
4
HBA
2
HBD
84.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral

Extended Properties

Molecular Formula C11H16FN3O3
MW 257.26
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.96

Indications

Neoplasms

ATC Classification

L01BC04
carmofur
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

IC50 25 meas. best 7.68
EC50 2 meas. best 4.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acid ceramidase
CHEMBL5463
 IC50 7.68 7.015 20.7 4
Fatty-acid amide hydrolase 1
CHEMBL3229
 IC50 7.6 7.6 25.0 1
Acid ceramidase
CHEMBL2331070
 IC50 7.54 7.54 29.0 2
Replicase polyprotein 1ab
CHEMBL4523582
 IC50 6.8 5.89 160.0 10
SARS-CoV-2
CHEMBL4303835
 IC50 6.17 6.17 670.0 1
Unchecked
CHEMBL612545
 IC50 5.74 5.41 1820.0 4
Cytochrome P450 2D6
CHEMBL289
 IC50 5.3 5.3 5000.0 1
Mitogen-activated protein kinase 3
CHEMBL3385
 IC50 5.21 5.21 6121.0 1
Sulfide:quinone oxidoreductase, mitochondrial
CHEMBL4523512
 IC50 4.7 4.7 20000.0 1
SARS-CoV-2
CHEMBL4303835
 EC50 4.61 4.61 24300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acid ceramidase IC50 = 20.7 nM 7.68 Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in... 28603987
Fatty-acid amide hydrolase 1 IC50 = 25.0 nM 7.6 Inhibition of rat FAAH using [3H]-AEA as substrate by liquid chromatography-mass... 31945644
Acid ceramidase IC50 = 29.0 nM 7.54 Inhibition of rat recombinant acid ceramidase expressed in human HEK293 cells us... 23614460
Acid ceramidase IC50 = 29.0 nM 7.54 Inhibition of rat acid ceramidase 33290061
Acid ceramidase IC50 = 29.0 nM 7.54 Affinity Biochemical interaction: (inhibition of substrate hydrolysis determined... -
Replicase polyprotein 1ab IC50 = 160.0 nM 6.8 SARS-CoV-2 3CL-Pro protease inhibition IC50 determined by FRET kind of response ... -
Acid ceramidase IC50 = 190.8 nM 6.72 Inhibition of acid ceramidase in human A375 cells using fluorogenic substrate Rb... 28603987
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli... 34355175
Replicase polyprotein 1ab IC50 = 670.0 nM 6.17 Inhibition of SARS-CoV-2 3CL protease 32992245
SARS-CoV-2 IC50 = 670.0 nM 6.17 Antiviral activity against SARS-CoV-2 infected in African green monkey Vero E6 c... 37244162
Acid ceramidase IC50 = 758.5 nM 6.12 Inhibition of acid ceramidase in human G361 cells using fluorogenic substrate Rb... 28603987
Replicase polyprotein 1ab IC50 = 1820.0 nM 5.74 Inhibition of SARS-CoV-2 MPro transfected in Escherichia coli BL21 (DE3) measure... 37659195
Replicase polyprotein 1ab IC50 = 1820.0 nM 5.74 Inhibition of SARS-CoV-2 main protease 32563814
Replicase polyprotein 1ab IC50 = 1820.0 nM 5.74 Inhibition of SARS-COV2 main protease using Mca-AVLQ-SGFR-K as substrate by Fluo... 33486200
Replicase polyprotein 1ab IC50 = 1819.7 nM 5.74 Inhibition of SARS-CoV-2 MPro 33191083
Replicase polyprotein 1ab IC50 = 1820.0 nM 5.74 Inhibition of SARS-CoV-2 MPro expressed in Escherichia coli BL21 (DE3) using Mca... 33191083
Unchecked IC50 = 1820.0 nM 5.74 Inhibition of SARS-CoV2 3C-like protease expressed in Escherichia coli BL21 (DE3... 32511912
Replicase polyprotein 1ab IC50 = 1820.0 nM 5.74 Inhibition of C-terminal his tagged SARS-Cov-2 main protease 37633203
Unchecked IC50 = 4486.0 nM 5.35 PubChem BioAssay. VEGF stimulated ADSC/ECFC co-culture CD31-stained tube area de... -
Replicase polyprotein 1ab IC50 = 4800.0 nM 5.32 Inhibition of recombinant full length his tagged C-terminal SARS-CoV 2 main prot... 37633203

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3885881 Rattus norvegicus 268
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 4
28603987 10.1021/acs.jmedchem.7b00472 Acid ceramidase 3
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
33191083 10.1016/j.bmc.2020.115860 Replicase polyprotein 1ab 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37633203 10.1016/j.ejmech.2023.115720 Replicase polyprotein 1ab 2
37633203 10.1016/j.ejmech.2023.115720 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
- 10.6019/CHEMBL4513141 Cryptococcus neoformans 1
- 10.6019/CHEMBL4513141 Candida albicans 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1

Data from ChEMBL 36 via Core Engine