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Compound Detail

CHEMBL4168736

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CCn1c(=O)/c(=C2\Sc3cc(Br)ccc3N2C)s/c1=C\c1scc[n+]1Cc1ccc(C(F)(F)F)o1.[Cl-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168736
Phase Preclinical
Structure Type MOL
InChI Key MOPPDJNWKMVDHQ-QPNALZDCSA-M
Parent Compound CHEMBL4301571
Active Moiety CHEMBL4301571
5
Targets
10
Activities
3
Assay Types
5
PK Parameters
11
Publications
0
Known Names

Molecular Properties

601.5
MW (Da)
4.84
ALogP
7
HBA
0
HBD
42.3
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18BrClF3N3O2S3
MW 636.97
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.01

Activity Summary

Kd 6 meas. best 6.18
IC50 3 meas. best 7.0
Ki 1 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.0 7.0 100.0 1
MDA-MB-231
CHEMBL400
 IC50 6.75 6.75 180.0 1
Unchecked
CHEMBL612545
 Ki 6.46 6.46 350.0 1
Heat shock cognate 71 kDa protein
CHEMBL1275223
 Kd 6.18 5.27 660.0 6
MEF
CHEMBL614342
 IC50 5.46 5.46 3500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1461.09 ng.hr.mL-1 Mus musculus
Cmax 58.0 nM Mus musculus
T1/2 1.0 hr Mus musculus
T1/2 24.0 hr Mus musculus
Tmax 1.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7 cells by MTT assay 29953808
MDA-MB-231 IC50 = 180.0 nM 6.75 Antiproliferative activity against human MDA-MB-231 cells by MTT assay 29953808
Unchecked Ki = 350.0 nM 6.46 Inhibition of human biotinylated HSP70/Alexa-Fluor 488-labeled Bag1 protein-prot... 29953808
Heat shock cognate 71 kDa protein Kd = 660.0 nM 6.18 Binding affinity to human HSC70 after 2 hrs by fluorescence shift assay 29953808
Heat shock cognate 71 kDa protein Kd = 2380.0 nM 5.62 Binding affinity to human HSC70 Y149A mutant after 2 hrs by fluorescence shift a... 29953808
MEF IC50 = 3500.0 nM 5.46 Antiproliferative activity against MEF cells by MTT assay 29953808
Heat shock cognate 71 kDa protein Kd = 5540.0 nM 5.26 Binding affinity to human HSC70 Y149W mutant after 2 hrs by fluorescence shift a... 29953808
Heat shock cognate 71 kDa protein Kd = 8250.0 nM 5.08 Binding affinity to human HSC70 T222A mutant after 2 hrs by fluorescence shift a... 29953808
Heat shock cognate 71 kDa protein Kd = 13780.0 nM 4.86 Binding affinity to human HSC70 L228A mutant after 2 hrs by fluorescence shift a... 29953808
Heat shock cognate 71 kDa protein Kd = 24290.0 nM 4.62 Binding affinity to human HSC70 H227A mutant after 2 hrs by fluorescence shift a... 29953808

Literature References

PubMed DOI Target Context # Activities
29953808 10.1021/acs.jmedchem.8b00583 Unchecked 13
29953808 10.1021/acs.jmedchem.8b00583 K562 7
29953808 10.1021/acs.jmedchem.8b00583 Heat shock cognate 71 kDa protein 6
29953808 10.1021/acs.jmedchem.8b00583 Mus musculus 6
29953808 10.1021/acs.jmedchem.8b00583 MCF7 2
29953808 10.1021/acs.jmedchem.8b00583 ADMET 2
29953808 10.1021/acs.jmedchem.8b00583 MDA-MB-231 1
29953808 10.1021/acs.jmedchem.8b00583 MEF 1
29953808 10.1021/acs.jmedchem.8b00583 No relevant target 1
29953808 10.1021/acs.jmedchem.8b00583 Heat shock 70 kDa protein 1A 1
29953808 10.1021/acs.jmedchem.8b00583 Heat shock protein HSP90 1

Data from ChEMBL 36 via Core Engine