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Compound Detail

CHEMBL5174100

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Cc1ccc(C(=O)N2CCc3c(sc(NC(=O)c4cnn(C)c4)c3C#N)C2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174100
Phase Preclinical
Structure Type MOL
InChI Key SUPHFIOVYAHQCL-UHFFFAOYSA-N
5
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.4
MW (Da)
2.71
ALogP
7
HBA
1
HBD
104.2
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N5O3S
MW 395.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -2.88

Activity Summary

IC50 5 meas. best 6.82
Kd 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MG-63
CHEMBL614347
 IC50 6.82 6.82 150.0 1
HOS
CHEMBL614736
 IC50 6.77 6.77 170.0 1
143B
CHEMBL614508
 IC50 6.72 6.53 190.0 2
Signal transducer and activator of transcription 3
CHEMBL4026
 Kd 6.51 6.51 310.0 1
Unchecked
CHEMBL612545
 IC50 4.71 4.71 19400.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.6 hr Rattus norvegicus
T1/2 0.89 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MG-63 IC50 = 150.0 nM 6.82 Antiproliferative activity against human MG-63 cells assessed as inhibition of c... 35476936
HOS IC50 = 170.0 nM 6.77 Antiproliferative activity against human HOS cells assessed as inhibition of cel... 35476936
143B IC50 = 190.0 nM 6.72 Antiproliferative activity against human 143B cells assessed as inhibition of ce... 35476936
Signal transducer and activator of transcription 3 Kd = 310.0 nM 6.51 Binding affinity to His-tagged STAT3 (127 to 722 residues) (unknown origin) incu... 35476936
143B IC50 = 460.0 nM 6.34 Antimigratory activity against human 143B cells assessed as reduction in cell mi... 35476936
Unchecked IC50 = 19400.0 nM 4.71 Cytotoxicity against hFOB 1.19 cells assessed as inhibition of cell growth incub... 35476936

Literature References

PubMed DOI Target Context # Activities
35476936 10.1021/acs.jmedchem.2c00004 143B 2
35476936 10.1021/acs.jmedchem.2c00004 ADMET 2
35476936 10.1021/acs.jmedchem.2c00004 HOS 1
35476936 10.1021/acs.jmedchem.2c00004 MG-63 1
35476936 10.1021/acs.jmedchem.2c00004 Unchecked 1
35476936 10.1021/acs.jmedchem.2c00004 Signal transducer and activator of transcription 3 1

Data from ChEMBL 36 via Core Engine