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Compound Detail

CHEMBL1539359

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CN(C)c1ccc(Nc2nc(N)c3ccccc3n2)cc1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1539359
Phase Preclinical
Structure Type MOL
InChI Key QOCBEHHYUJMWGW-UHFFFAOYSA-N
Parent Compound CHEMBL1623483
Active Moiety CHEMBL1623483
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

279.4
MW (Da)
3.02
ALogP
5
HBA
2
HBD
67.1
PSA (Ų)
0.77
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 C16H18ClN5
MW 315.81
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.50

Activity Summary

EC50 7 meas. best 6.63
IC50 5 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.63 5.445 234.0 4
Luciferin 4-monooxygenase
CHEMBL5567
 EC50 5.86 5.86 1369.0 1
Krueppel-like factor 5
CHEMBL1293249
 IC50 5.6 5.6 2522.0 1
BJ
CHEMBL614358
 EC50 4.97 4.935 10583.0 2
Unchecked
CHEMBL612545
 IC50 4.72 4.3875 19141.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 234.0 nM 6.63 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
Luciferin 4-monooxygenase EC50 = 1369.0 nM 5.86 PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibit... -
Krueppel-like factor 5 IC50 = 2522.0 nM 5.6 PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... -
Unchecked EC50 = 6000.0 nM 5.22 PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... -
Unchecked EC50 = 10097.0 nM 5.0 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhi... -
BJ EC50 = 10583.0 nM 4.97 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
Unchecked EC50 = 11815.0 nM 4.93 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... -
BJ EC50 = 12646.0 nM 4.9 PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... -
Unchecked IC50 = 19141.0 nM 4.72 PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... -
Unchecked IC50 = 30940.0 nM 4.51 PUBCHEM_BIOASSAY: A small molecule screen for inhibitors of the PhoP region in S... -
Unchecked IC50 = 62385.0 nM 4.21 PUBCHEM_BIOASSAY: A screen for inhibitors of the PhoP region in Salmonella Typhi... -
Unchecked IC50 = 77650.0 nM 4.11 PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... -

Data from ChEMBL 36 via Core Engine