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Compound Detail

CHEMBL1209369

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Clc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1209369
Phase Preclinical
Structure Type MOL
InChI Key PDGAJDYMZOGCSB-UHFFFAOYSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

313.8
MW (Da)
3.57
ALogP
6
HBA
0
HBD
56.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H8ClN5S
MW 313.77
Aromatic Rings 4
Heavy Atoms 21
NP-Likeness -2.51

Activity Summary

IC50 9 meas. best 5.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.93 5.765 1169.0 4
HepG2
CHEMBL395
 IC50 5.88 5.88 1328.0 1
NUGC
CHEMBL614207
 IC50 5.49 5.49 3220.0 1
Unchecked
CHEMBL612545
 IC50 5.14 5.14 7200.0 1
Apoptotic protease-activating factor 1
CHEMBL1795093
 IC50 4.72 4.72 19100.0 1
Sortase A
CHEMBL5362
 IC50 4.42 4.42 37700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 1169.0 nM 5.93 Cytotoxicity against human HONE1 cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 1260.0 nM 5.9 Cytotoxicity against human HA22T cells after 24 hrs by SRB assay 25147148
HepG2 IC50 = 1328.0 nM 5.88 Cytotoxicity against human HepG2 cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 2177.0 nM 5.66 Cytotoxicity against human MCF cells after 24 hrs by SRB assay 25147148
NON-PROTEIN TARGET IC50 = 2665.0 nM 5.57 Cytotoxicity against human DLD1 cells after 24 hrs by SRB assay 25147148
NUGC IC50 = 3220.0 nM 5.49 Cytotoxicity against human NUGC cells after 24 hrs by SRB assay 25147148
Unchecked IC50 = 7200.0 nM 5.14 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 using a LZ-... -
Apoptotic protease-activating factor 1 IC50 = 19100.0 nM 4.72 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS hits for Apaf-1 in a Fluore... -
Sortase A IC50 = 37700.0 nM 4.42 Inhibition of Staphylococcus aureus SrtA with 24 residues truncated from N-termi... 34516107

Literature References

PubMed DOI Target Context # Activities
25147148 10.1016/j.ejmech.2014.08.047 NON-PROTEIN TARGET 5
20643545 10.1016/j.bmcl.2010.06.125 Rattus norvegicus 2
20643545 10.1016/j.bmcl.2010.06.125 Mus musculus 1
20643545 10.1016/j.bmcl.2010.06.125 Liver 1
25147148 10.1016/j.ejmech.2014.08.047 NUGC 1
25147148 10.1016/j.ejmech.2014.08.047 HepG2 1
26280844 10.1021/acs.jmedchem.5b00779 Unchecked 1
34516107 10.1021/acs.jmedchem.1c00386 Sortase A 1

Data from ChEMBL 36 via Core Engine