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Compound Detail

CHEMBL1329237

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CCN(CC)c1ccc(-c2nn3c(-c4[nH]nc5c4CCC5)nnc3s2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1329237
Phase Preclinical
Structure Type MOL
InChI Key IHNSNLDESXQRAG-UHFFFAOYSA-N
2
Targets
11
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
3.58
ALogP
7
HBA
1
HBD
75.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H21N7S
MW 379.49
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -2.22

Activity Summary

EC50 7 meas. best 6.53
IC50 4 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.53 6.1486 294.0 7
J774.A1
CHEMBL614040
 IC50 6.18 6.18 666.6 1
Unchecked
CHEMBL612545
 IC50 5.67 4.7367 2160.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 294.0 nM 6.53 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 377.0 nM 6.42 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
J774.A1 IC50 = 666.58 nM 6.18 PUBCHEM_BIOASSAY: Confirmation of image-based Screening Assay for Inhibitors of ... -
Unchecked EC50 = 750.0 nM 6.12 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7 cel... -
Unchecked EC50 = 859.0 nM 6.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked EC50 = 972.0 nM 6.01 PUBCHEM_BIOASSAY: Luminescence Cell-Based HTS Dose Confirmation to Identify Inhi... -
Unchecked EC50 = 1060.0 nM 5.97 PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HPDE-C7K ce... -
Unchecked EC50 = 1209.0 nM 5.92 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... -
Unchecked IC50 = 2160.0 nM 5.67 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked IC50 = 47100.0 nM 4.33 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 61100.0 nM 4.21 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of T-ce... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL2095176 No relevant target 2
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis variant bovis BCG 1
- 10.6019/CHEMBL2095176 Mycobacterium tuberculosis H37Rv 1
- 10.6019/CHEMBL2095176 ADMET 1
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine