Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1568996

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCCCNc1nc(N)nc(-c2cc(Cl)ccc2O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1568996
Phase Preclinical
Structure Type MOL
InChI Key WLMHYGXRUWDIRC-UHFFFAOYSA-N
12
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

293.8
MW (Da)
2.69
ALogP
6
HBA
3
HBD
97.0
PSA (Ų)
0.73
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 C13H16ClN5O
MW 293.76
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.08

Activity Summary

IC50 11 meas. best 6.67
EC50 1 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 6.67 6.67 214.0 1
Unchecked
CHEMBL612545
 EC50 5.46 5.46 3494.0 1
Sentrin-specific protease 7
CHEMBL1741213
 IC50 5.34 5.34 4540.0 1
MCF7
CHEMBL387
 IC50 4.95 4.95 11290.0 1
MOLM-13
CHEMBL3706572
 IC50 4.87 4.87 13480.0 1
HeLa
CHEMBL399
 IC50 4.86 4.86 13740.0 1
MDA-MB-231
CHEMBL400
 IC50 4.8 4.8 16010.0 1
CNE-2
CHEMBL4296409
 IC50 4.77 4.77 16990.0 1
A549
CHEMBL392
 IC50 4.72 4.72 19210.0 1
HCT-116
CHEMBL394
 IC50 4.57 4.57 27210.0 1
HepG2
CHEMBL395
 IC50 4.39 4.39 40920.0 1
Caspase-3
CHEMBL2334
 IC50 4.36 4.36 44100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 214.0 nM 6.67 Inhibition of CDK9 (unknown origin) incubated for 10 mins 36087428
Unchecked EC50 = 3494.0 nM 5.46 PUBCHEM_BIOASSAY: Luminescent Cell-Based Dose Titration Retest Counterscreen to ... -
Sentrin-specific protease 7 IC50 = 4540.0 nM 5.34 PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for inhibitors of Sentrin-s... -
MCF7 IC50 = 11290.0 nM 4.95 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 36087428
MOLM-13 IC50 = 13480.0 nM 4.87 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 36087428
HeLa IC50 = 13740.0 nM 4.86 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 36087428
MDA-MB-231 IC50 = 16010.0 nM 4.8 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 36087428
CNE-2 IC50 = 16990.0 nM 4.77 Antiproliferative activity against human CNE-2 cells assessed as inhibition of c... 36087428
A549 IC50 = 19210.0 nM 4.72 Antiproliferative activity against human A549 cells assessed as inhibition of ce... 36087428
HCT-116 IC50 = 27210.0 nM 4.57 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 36087428
HepG2 IC50 = 40920.0 nM 4.39 Antiproliferative activity against human HepG2 cells assessed as inhibition of c... 36087428
Caspase-3 IC50 = 44100.0 nM 4.36 PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of Sentrin-specific p... -

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