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Compound Detail

CHEMBL1387710

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CCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1387710
Phase Preclinical
Structure Type MOL
InChI Key HQGLOCBEIOZESH-UHFFFAOYSA-N
15
Targets
17
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

265.7
MW (Da)
1.91
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.78
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 C11H12ClN5O
MW 265.70
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -1.05

Activity Summary

IC50 12 meas. best 6.47
EC50 5 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.47 6.47 335.0 1
Unchecked
CHEMBL612545
 EC50 6.28 5.34 530.0 2
Nuclear factor NF-kappa-B complex
CHEMBL2094258
 EC50 6.07 6.07 847.0 1
ATP-dependent molecular chaperone HSP82
CHEMBL1293251
 EC50 5.72 5.21 1901.0 2
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.4 5.4 3990.0 1
HeLa
CHEMBL399
 IC50 5.13 5.13 7380.0 1
Sentrin-specific protease 6
CHEMBL1741215
 IC50 4.92 4.92 12000.0 1
Sentrin-specific protease 8
CHEMBL1741207
 IC50 4.86 4.86 13700.0 1
MOLM-13
CHEMBL3706572
 IC50 4.82 4.82 15210.0 1
Caspase-3
CHEMBL2334
 IC50 4.72 4.72 18900.0 1
MCF7
CHEMBL387
 IC50 4.72 4.72 18950.0 1
MDA-MB-231
CHEMBL400
 IC50 4.67 4.67 21190.0 1
HCT-116
CHEMBL394
 IC50 4.58 4.58 26630.0 1
CNE-2
CHEMBL4296409
 IC50 4.52 4.52 30420.0 1
HepG2
CHEMBL395
 IC50 4.31 4.31 49210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 335.0 nM 6.47 Inhibition of CDK9 (unknown origin) incubated for 10 mins 36087428
Unchecked EC50 = 530.0 nM 6.28 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Retest of Candida albicans Growth in t... -
Nuclear factor NF-kappa-B complex EC50 = 847.0 nM 6.07 PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... -
ATP-dependent molecular chaperone HSP82 EC50 = 1901.0 nM 5.72 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay to Identify Inhibitors... -
Sentrin-specific protease 7 IC50 = 3990.0 nM 5.4 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
HeLa IC50 = 7380.0 nM 5.13 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36087428
Sentrin-specific protease 6 IC50 = 12000.0 nM 4.92 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
Sentrin-specific protease 8 IC50 = 13700.0 nM 4.86 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
MOLM-13 IC50 = 15210.0 nM 4.82 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36087428
Caspase-3 IC50 = 18900.0 nM 4.72 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -
MCF7 IC50 = 18950.0 nM 4.72 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36087428
ATP-dependent molecular chaperone HSP82 EC50 = 20074.0 nM 4.7 PUBCHEM_BIOASSAY: Luminescence Cell-Based Secondary Assay to Identify Inhibitors... -
MDA-MB-231 IC50 = 21190.0 nM 4.67 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36087428
HCT-116 IC50 = 26630.0 nM 4.58 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36087428
CNE-2 IC50 = 30420.0 nM 4.52 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 36087428
Unchecked EC50 = 40156.0 nM 4.4 PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... -
HepG2 IC50 = 49210.0 nM 4.31 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36087428

Literature References

PubMed DOI Target Context # Activities
36087428 10.1016/j.bmc.2022.116994 Cyclin-dependent kinase 9 2
36087428 10.1016/j.bmc.2022.116994 MOLM-13 1
36087428 10.1016/j.bmc.2022.116994 MDA-MB-231 1
36087428 10.1016/j.bmc.2022.116994 HeLa 1
36087428 10.1016/j.bmc.2022.116994 CNE-2 1
36087428 10.1016/j.bmc.2022.116994 A549 1
36087428 10.1016/j.bmc.2022.116994 MCF7 1
36087428 10.1016/j.bmc.2022.116994 HepG2 1
36087428 10.1016/j.bmc.2022.116994 HCT-116 1

Data from ChEMBL 36 via Core Engine