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

CHEMBL1801932

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
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1801932
Phase Preclinical
Structure Type MOL
InChI Key DNYBIOICMDTDAP-UHFFFAOYSA-N
19
Targets
30
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

380.5
MW (Da)
4.40
ALogP
6
HBA
3
HBD
80.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H32N6
MW 380.54
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.98

Activity Summary

IC50 30 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 7.68 7.68 21.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 7.68 7.41 21.0 3
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.87 6.87 134.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.06 6.055 880.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.75 5.75 1800.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.75 5.75 1790.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.66 5.52 2180.0 2
Cyclin-dependent kinase 5
CHEMBL4036
 IC50 5.52 5.49 3000.0 3
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 5.43 5.43 3700.0 1
Cyclin-dependent kinase 8
CHEMBL5719
 IC50 5.38 5.38 4200.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 5.09 4.97 8100.0 2
BT-549
CHEMBL614072
 IC50 4.89 4.89 12820.0 1
SARS-CoV-2
CHEMBL4303835
 IC50 4.89 4.89 12930.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 4.85 4.85 14000.0 1
MDA-MB-468
CHEMBL614335
 IC50 4.79 4.79 16300.0 1
MDA-MB-231
CHEMBL400
 IC50 4.73 4.73 18470.0 1
Cyclin-dependent kinase 4
CHEMBL331
 IC50 4.48 4.4367 33000.0 3
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 4.35 4.35 44700.0 1
Cyclin-dependent kinase 6
CHEMBL2508
 IC50 4.33 4.33 47000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 7 IC50 = 21.0 nM 7.68 Competitive reversible inhibition of CDK7 (unknown origin) 31477350
Cyclin-dependent kinase 7 IC50 = 21.0 nM 7.68 Inhibition of CDK7 (unknown origin) 32150405
Cyclin-dependent kinase 7/ cyclin H IC50 = 21.0 nM 7.68 Inhibition of CDK7/cyclinH/MAT1 assessed as amount of ATP released by luciferase... 21080703
CDK7/Cyclin H/MNAT1 IC50 = 134.0 nM 6.87 Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using (YSPTSPS)2KK peptide as ... 26741853
Cyclin-dependent kinase 7 IC50 = 134.0 nM 6.87 Inhibition of CDK7 (unknown origin) 26851505
Cyclin-dependent kinase 2 IC50 = 880.0 nM 6.06 Inhibition of CDK2 (unknown origin) 32150405
Cyclin-dependent kinase 2 IC50 = 900.0 nM 6.05 Competitive reversible inhibition of CDK2 (unknown origin) 31477350
CDK9/cyclin T1 IC50 = 1790.0 nM 5.75 Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as subs... 26741853
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1800.0 nM 5.75 Inhibition of CDK2/Cyclin E (unknown origin) expressed in sf9 cells using histon... 26851505
Cyclin-dependent kinase 9 IC50 = 2180.0 nM 5.66 Inhibition of CDK9 (unknown origin) 26851505
Cyclin-dependent kinase 5 IC50 = 3000.0 nM 5.52 Competitive reversible inhibition of CDK5 (unknown origin) 31477350
Cyclin-dependent kinase 5 IC50 = 3000.0 nM 5.52 Inhibition of CDK5 (unknown origin) 32150405
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3700.0 nM 5.43 Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in pres... 26741853
Cyclin-dependent kinase 5 IC50 = 3700.0 nM 5.43 Inhibition of CDK5 (unknown origin) using histone H1 as substrate in presence of... 26851505
Cyclin-dependent kinase 9 IC50 = 4200.0 nM 5.38 Inhibition of CDK9 (unknown origin) 32150405
Cyclin-dependent kinase 8 IC50 = 4200.0 nM 5.38 Competitive reversible inhibition of CDK8 (unknown origin) 31477350
Cyclin-dependent kinase 1 IC50 = 8100.0 nM 5.09 Inhibition of CDK1 (unknown origin) 32150405
SARS-CoV-2 IC50 = 12930.0 nM 4.89 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
SARS-CoV-2 IC50 = 12930.0 nM 4.89 Determination of IC50 values for inhibition of SARS-CoV-2 induced cytotoxicity o... -
BT-549 IC50 = 12820.0 nM 4.89 Growth inhibition of human BT-549 cells assessed as cell viability measured afte... 34538051

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
21080703 10.1021/jm100732t Unchecked 5
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4495565 Vero C1008 2
- 10.6019/CHEMBL4495565 ADMET 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 1 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 5 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 2 1
31477350 10.1016/j.bmcl.2019.126637 Cyclin-dependent kinase 7 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 2/cyclin E1 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 5 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 7 1
26851505 10.1016/j.ejmech.2016.01.011 Cyclin-dependent kinase 9 1
- 10.6019/EOS300108 HepG2 1
26741853 10.1016/j.ejmech.2015.12.023 CDK7/Cyclin H/MNAT1 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 5/CDK5 activator 1 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 4/cyclin D1 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 1/cyclin B1 1

Data from ChEMBL 36 via Core Engine