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Compound Detail

CHEMBL3108911

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CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(F)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3108911
Phase Preclinical
Structure Type MOL
InChI Key PSOITMRLZWEHSO-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

628.6
MW (Da)
6.12
ALogP
4
HBA
1
HBD
95.0
PSA (Ų)
0.18
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H26F6N2O5S
MW 628.59
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 7.05
Ki 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 7.05 6.6667 90.0 6
Signal transducer and activator of transcription 3
CHEMBL4026
 Ki 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 90.0 nM 7.05 Cytotoxicity against human 127EF cells assessed as cell viability after 3 days b... 24900612
NON-PROTEIN TARGET IC50 = 100.0 nM 7.0 Cytotoxicity against human 30M cells assessed as cell viability after 3 days by ... 24900612
NON-PROTEIN TARGET IC50 = 202.5 nM 6.69 Cytotoxicity against human 84EF cells assessed as cell viability after 3 days by... 24900612
NON-PROTEIN TARGET IC50 = 214.0 nM 6.67 Cytotoxicity against human 67EF cells assessed as cell viability after 3 days by... 24900612
NON-PROTEIN TARGET IC50 = 438.0 nM 6.36 Cytotoxicity against human 73EF cells assessed as cell viability after 3 days by... 24900612
NON-PROTEIN TARGET IC50 = 592.0 nM 6.23 Cytotoxicity against human 25EF cells assessed as cell viability after 3 days by... 24900612
Signal transducer and activator of transcription 3 Ki = 10000.0 nM 5.0 Competitive binding affinity to STAT3 SH2 domain (unknown origin) assessed as in... 24900612

Literature References

PubMed DOI Target Context # Activities
24900612 10.1021/ml4003138 NON-PROTEIN TARGET 6
24900612 10.1021/ml4003138 Unchecked 1
24900612 10.1021/ml4003138 Signal transducer and activator of transcription 3 1

Data from ChEMBL 36 via Core Engine