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Compound Detail

CHEMBL3763161

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c1cnc2[nH]c(-c3cnnn3CCCc3c[nH]c4ncccc34)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3763161
Phase Preclinical
Structure Type MOL
InChI Key XZHYCSATQUPVQG-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.33
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.51
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 C19H17N7
MW 343.39
Aromatic Rings 5
Heavy Atoms 26
NP-Likeness -1.16

Activity Summary

IC50 9 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.7 5.7 1995.3 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.05 5.05 9000.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.05 5.05 9000.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 4.97 4.97 10700.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 4.94 4.94 11500.0 1
CCRF-CEM
CHEMBL382
 IC50 4.51 4.51 31000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.5 4.5 31500.0 1
K562
CHEMBL385
 IC50 4.4 4.4 39900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2000.0 nM 5.7 Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected i... 26741853
Cyclin-dependent kinase 2/cyclin E1 IC50 = 1995.26 nM 5.7 Inhibition of CDK2/Cyclin E (unknown origin) expressed in baculoviral infected i... 26741853
Cyclin-dependent kinase 4/cyclin D1 IC50 = 9000.0 nM 5.05 Inhibition of CDK4/Cyclin D1 (unknown origin) using RPPTLSPIPHIPR peptide as sub... 26741853
CDK9/cyclin T1 IC50 = 9000.0 nM 5.05 Inhibition of CDK9/Cyclin T1 (unknown origin) using (YSPTSPS)2KK peptide as subs... 26741853
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 10700.0 nM 4.97 Inhibition of CDK5/p35NCK (unknown origin) using histone H1 as substrate in pres... 26741853
Cyclin-dependent kinase 1/cyclin B1 IC50 = 11500.0 nM 4.94 Inhibition of CDK1/Cyclin B (unknown origin) expressed in baculoviral infected i... 26741853
CCRF-CEM IC50 = 31000.0 nM 4.51 Cytotoxicity against human CEM cells assessed as cell viability after 72 hrs by ... 26741853
NON-PROTEIN TARGET IC50 = 31500.0 nM 4.5 Cytotoxicity against human G361 cells assessed as cell viability after 72 hrs by... 26741853
K562 IC50 = 39900.0 nM 4.4 Cytotoxicity against human K562 cells assessed as cell viability after 72 hrs by... 26741853

Literature References

PubMed DOI Target Context # Activities
26741853 10.1016/j.ejmech.2015.12.023 Molecular identity unknown 14
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 2/cyclin E1 6
26741853 10.1016/j.ejmech.2015.12.023 MCF7 4
26741853 10.1016/j.ejmech.2015.12.023 NON-PROTEIN TARGET 3
26741853 10.1016/j.ejmech.2015.12.023 K562 2
26741853 10.1016/j.ejmech.2015.12.023 G-361 2
26741853 10.1016/j.ejmech.2015.12.023 HeLa 1
26741853 10.1016/j.ejmech.2015.12.023 CCRF-CEM 1
26741853 10.1016/j.ejmech.2015.12.023 Cyclin-dependent kinase 1/cyclin B1 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 5/CDK5 activator 1 1
26741853 10.1016/j.ejmech.2015.12.023 CDK7/Cyclin H/MNAT1 1
26741853 10.1016/j.ejmech.2015.12.023 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine