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Compound Detail

CHEMBL219311

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CC(C)n1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL219311
Phase Preclinical
Structure Type MOL
InChI Key KDBRABNNYJQBSI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
2
PK Parameters
5
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.65
ALogP
6
HBA
0
HBD
64.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22F3N3O3S
MW 453.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.33

Activity Summary

Ki 1 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Monocarboxylate transporter 1
CHEMBL4360
 Ki 6.93 6.93 117.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 71.0 uL.min-1.(10^6cells)-1 Rattus norvegicus
CL 15.0 uL.min-1.(10^6cells)-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Monocarboxylate transporter 1 Ki = 117.0 nM 6.93 Binding affinity to MCT1 17228867

Literature References

PubMed DOI Target Context # Activities
17228867 10.1021/jm060995h ADMET 2
17228867 10.1021/jm060995h Monocarboxylate transporter 1 1
17228867 10.1021/jm060995h No relevant target 1
17228867 10.1021/jm060995h Cytochrome P450 2C9 1
17228867 10.1021/jm060995h Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine