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Compound Detail

CHEMBL3402056

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Nc1n[nH]c(N)c1/N=N/c1ccncc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402056
Phase Preclinical
Structure Type MOL
InChI Key RZLCSJZALMLKCU-OUKQBFOZSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

203.2
MW (Da)
1.38
ALogP
6
HBA
3
HBD
118.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H9N7
MW 203.21
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.84

Activity Summary

IC50 8 meas. best 6.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.55 6.55 280.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.35 6.35 450.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.26 6.26 550.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.88 5.88 1330.0 1
MCF7
CHEMBL387
 IC50 5.37 5.37 4300.0 1
RPMI-8226
CHEMBL614882
 IC50 5.21 5.21 6200.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 4.83 4.83 14880.0 1
K562
CHEMBL385
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 280.0 nM 6.55 Inhibition of CDK9/cyclin T1 (unknown origin) expressed in baculovirus infected ... 25835357
Cyclin-dependent kinase 4/cyclin D1 IC50 = 450.0 nM 6.35 Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected ... 25835357
Cyclin-dependent kinase 2/cyclin E1 IC50 = 550.0 nM 6.26 Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... 25835357
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1330.0 nM 5.88 Inhibition of CDK1/cyclin B (unknown origin) expressed in baculovirus infected S... 25835357
MCF7 IC50 = 4300.0 nM 5.37 Cytotoxicity against human MCF7 cells after 72 hrs by calcein AM staining-based ... 25835357
RPMI-8226 IC50 = 6200.0 nM 5.21 Cytotoxicity against human RPMI8226 cells after 72 hrs by calcein AM staining-ba... 25835357
Cyclin-dependent kinase 7/ cyclin H IC50 = 14880.0 nM 4.83 Inhibition of CDK7/cyclin H (unknown origin) expressed in baculovirus infected S... 25835357
K562 IC50 = 17000.0 nM 4.77 Cytotoxicity against human K562 cells after 72 hrs by calcein AM staining-based ... 25835357

Literature References

PubMed DOI Target Context # Activities
25835357 10.1016/j.bmc.2015.03.025 CDK9/cyclin T1 1
25835357 10.1016/j.bmc.2015.03.025 Cyclin-dependent kinase 7/ cyclin H 1
25835357 10.1016/j.bmc.2015.03.025 Cyclin-dependent kinase 4/cyclin D1 1
25835357 10.1016/j.bmc.2015.03.025 Cyclin-dependent kinase 1/cyclin B1 1
25835357 10.1016/j.bmc.2015.03.025 RPMI-8226 1
25835357 10.1016/j.bmc.2015.03.025 MCF7 1
25835357 10.1016/j.bmc.2015.03.025 K562 1
25835357 10.1016/j.bmc.2015.03.025 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine