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Compound Detail

CHEMBL1524929

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COc1ccccc1C(=O)Nc1nc2ccccc2s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1524929
Phase Preclinical
Structure Type MOL
InChI Key UPIAKWZLXTWRNR-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

284.3
MW (Da)
3.56
ALogP
4
HBA
1
HBD
51.2
PSA (Ų)
0.80
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 C15H12N2O2S
MW 284.34
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -2.16

Activity Summary

EC50 6 meas. best 6.53
IC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 6.53 6.53 296.0 1
Unchecked
CHEMBL612545
 IC50 6.28 6.1633 530.0 3
Unchecked
CHEMBL612545
 EC50 5.4 5.315 3960.0 2
BJ
CHEMBL614358
 EC50 5.25 5.0433 5597.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Luciferin 4-monooxygenase EC50 = 296.0 nM 6.53 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Unchecked IC50 = 530.0 nM 6.28 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of T-cel... -
Unchecked IC50 = 770.0 nM 6.11 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS chemical inhibitors of T-ce... -
Unchecked IC50 = 800.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... -
Unchecked EC50 = 3960.0 nM 5.4 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 5597.0 nM 5.25 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked EC50 = 5927.0 nM 5.23 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 8403.0 nM 5.08 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 15751.0 nM 4.8 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL3301361 No relevant target 1

Data from ChEMBL 36 via Core Engine