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Compound Detail

CHEMBL3199665

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CC(C)(C)c1nnc(N/N=C/c2cc(Br)ccc2O)n(N)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3199665
Phase Preclinical
Structure Type MOL
InChI Key XDOWPDHXYFHVDB-REZTVBANSA-N
8
Targets
16
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

381.2
MW (Da)
1.56
ALogP
8
HBA
3
HBD
118.4
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H17BrN6O2
MW 381.23
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.39

Activity Summary

EC50 10 meas. best 6.42
IC50 6 meas. best 5.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.42 6.205 380.0 2
BJ
CHEMBL614358
 EC50 6.17 5.915 681.0 4
Unchecked
CHEMBL612545
 IC50 5.74 5.02 1810.0 4
Streptokinase A
CHEMBL1293228
 EC50 5.67 5.67 2118.0 1
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.54 5.54 2912.0 1
Streptococcus
CHEMBL612313
 EC50 5.5 5.5 3181.0 1
DNA damage-inducible transcript 3 protein
CHEMBL2146304
 IC50 5.29 5.29 5110.0 1
X-box-binding protein 1
CHEMBL1741176
 IC50 5.22 5.22 6020.0 1
Hexokinase HKDC1
CHEMBL1741200
 EC50 4.7 4.7 19900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 380.0 nM 6.42 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
BJ EC50 = 681.0 nM 6.17 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 706.0 nM 6.15 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 1015.0 nM 5.99 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 1240.0 nM 5.91 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Dose Response to Characterize Compound... -
Unchecked IC50 = 1810.0 nM 5.74 PUBCHEM_BIOASSAY: HCS for Compounds that Down-Regulate Insulin Promoter Activity... -
Unchecked IC50 = 2080.0 nM 5.68 PUBCHEM_BIOASSAY: HTS Counterscreen for Detection of Compound Cytotoxicity in MI... -
Streptokinase A EC50 = 2118.0 nM 5.67 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 2912.0 nM 5.54 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus EC50 = 3181.0 nM 5.5 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -
BJ EC50 = 3686.0 nM 5.43 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
DNA damage-inducible transcript 3 protein IC50 = 5110.0 nM 5.29 PUBCHEM_BIOASSAY: CHOP dose-response primary assay. (Class of assay: confirmator... -
X-box-binding protein 1 IC50 = 6020.0 nM 5.22 PUBCHEM_BIOASSAY: XBP1 DR counterscreen for CHOP. (Class of assay: confirmatory)... -
Hexokinase HKDC1 EC50 = 19900.0 nM 4.7 PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain ... -
Unchecked IC50 = 28783.0 nM 4.54 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 76070.0 nM 4.12 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine