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Compound Detail

CHEMBL1575588

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COc1cccc(N2CCN(c3[nH]cnc4c5cc(F)ccc5nc3-4)CC2C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1575588
Phase Preclinical
Structure Type MOL
InChI Key NWGCVCABYLGXEB-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.93
ALogP
5
HBA
1
HBD
57.3
PSA (Ų)
0.57
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 C22H22FN5O
MW 391.45
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

EC50 8 meas. best 5.21
IC50 4 meas. best 6.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.18 5.975 660.0 4
BJ
CHEMBL614358
 EC50 5.21 5.1133 6136.0 3
Unchecked
CHEMBL612545
 EC50 5.19 5.19 6440.0 1
Streptokinase A
CHEMBL1293228
 EC50 5.16 4.99 6854.0 2
Streptococcus sp. 'group A'
CHEMBL612389
 EC50 5.1 5.1 7999.0 1
Streptococcus
CHEMBL612313
 EC50 4.32 4.32 48410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 660.0 nM 6.18 PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of B-c... -
Unchecked IC50 = 790.0 nM 6.1 PUBCHEM_BIOASSAY: Dose response confirmation of uHTS of chemical inhibitors of B... -
Unchecked IC50 = 1310.0 nM 5.88 PUBCHEM_BIOASSAY: Dose Response selectivity of uHTS chemical inhibitors of B-cel... -
Unchecked IC50 = 1830.0 nM 5.74 PUBCHEM_BIOASSAY: Dose response cytotoxicity of uHTS chemical inhibitors of B-ce... -
BJ EC50 = 6136.0 nM 5.21 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 6440.0 nM 5.19 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Streptokinase A EC50 = 6854.0 nM 5.16 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
Streptococcus sp. 'group A' EC50 = 7999.0 nM 5.1 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Iden... -
BJ EC50 = 8160.0 nM 5.09 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 9039.0 nM 5.04 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Streptokinase A EC50 = 15315.0 nM 4.82 PUBCHEM_BIOASSAY: Absorbance Microorganism-Based Dose Response HTS to Identify I... -
Streptococcus EC50 = 48410.0 nM 4.32 PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Response HTS to Identify... -

Data from ChEMBL 36 via Core Engine