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Compound Detail

CHEMBL1604735

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CCN1CCN(c2ccc(NC(=O)c3ccc([N+](=O)[O-])o3)cc2Cl)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1604735
Phase Preclinical
Structure Type MOL
InChI Key GGQOVVCYIKFWMM-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

378.8
MW (Da)
3.24
ALogP
6
HBA
1
HBD
91.9
PSA (Ų)
0.63
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 C17H19ClN4O4
MW 378.82
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -2.38

Activity Summary

IC50 6 meas. best 4.8
EC50 3 meas. best 5.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 5.36 5.215 4337.0 2
Beta-2 adrenergic receptor
CHEMBL210
 EC50 5.21 5.21 6220.0 1
Jurkat
CHEMBL397
 IC50 4.8 4.8 15770.0 1
HEK293
CHEMBL614818
 IC50 4.78 4.545 16480.0 2
No relevant target
CHEMBL2362975
 IC50 4.36 4.36 44081.0 1
Unchecked
CHEMBL612545
 IC50 4.34 4.275 45600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4337.0 nM 5.36 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... -
Beta-2 adrenergic receptor EC50 = 6220.0 nM 5.21 PUBCHEM_BIOASSAY: Dose response for HTS for Beta-2AR agonists via FAP method fro... -
Unchecked EC50 = 8459.0 nM 5.07 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Jurkat IC50 = 15770.0 nM 4.8 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 16480.0 nM 4.78 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
No relevant target IC50 = 44081.0 nM 4.36 PubChem BioAssay. Counterscreen for inhibitors of RecBCD: Absorbance-based cell-... -
Unchecked IC50 = 45600.0 nM 4.34 PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of T-cell specific a... -
HEK293 IC50 = 49200.0 nM 4.31 PUBCHEM_BIOASSAY: SAR analysis of small molecule cytotoxicity in HEK293 cells fo... -
Unchecked IC50 = 61196.0 nM 4.21 PubChem BioAssay. Absorbance-based bacterial cell-based high throughput dose res... -

Data from ChEMBL 36 via Core Engine