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Compound Detail

CHEMBL1460352

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O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1nc(-c2ccc(Cl)s2)cs1

Basic Information

ChEMBL ID CHEMBL1460352
Phase Preclinical
Structure Type MOL
InChI Key RMIYBPCILDWTJZ-UHFFFAOYSA-N
7
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

380.8
MW (Da)
5.08
ALogP
6
HBA
2
HBD
97.2
PSA (Ų)
0.49
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 C14H9ClN4O3S2
MW 380.84
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.68

Activity Summary

EC50 9 meas. best 6.1
IC50 3 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
EC50 6.1 5.464 800.0 5
DNA damage-inducible transcript 3 protein
CHEMBL2146304
IC50 5.64 5.64 2280.0 1
X-box-binding protein 1
CHEMBL1741176
IC50 5.6 5.6 2530.0 1
Streptokinase A
CHEMBL1293228
EC50 5.53 4.94 2953.0 2
Induced myeloid leukemia cell differentiation protein Mcl-1
CHEMBL4361
IC50 5.27 5.27 5320.7 1
Streptococcus sp. 'group A'
CHEMBL612389
EC50 5.21 5.21 6158.0 1
Streptococcus
CHEMBL612313
EC50 4.09 4.09 81845.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
Unchecked EC50 = 991.0 nM 6.0 PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... -
DNA damage-inducible transcript 3 protein IC50 = 2280.0 nM 5.64 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
X-box-binding protein 1 IC50 = 2530.0 nM 5.6 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Streptokinase A EC50 = 2953.0 nM 5.53 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Induced myeloid leukemia cell differentiation protein Mcl-1 IC50 = 5320.66 nM 5.27 PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... -
Streptococcus sp. 'group A' EC50 = 6158.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Unchecked EC50 = 8395.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Unchecked EC50 = 8306.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Unchecked EC50 = 8646.0 nM 5.06 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Inhibito... -
Streptokinase A EC50 = 44831.0 nM 4.35 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus EC50 = 81845.0 nM 4.09 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine