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Compound Detail

CHEMBL3402060

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Cn1nc(N)c(/N=N/c2ccncc2)c1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3402060
Phase Preclinical
Structure Type MOL
InChI Key HUHDSOITAVSODF-BUHFOSPRSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

217.2
MW (Da)
1.39
ALogP
7
HBA
2
HBD
107.5
PSA (Ų)
0.74
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 C9H11N7
MW 217.24
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -1.14

Activity Summary

IC50 7 meas. best 6.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.38 6.38 420.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.87 5.87 1350.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 4.95 4.95 11290.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 4.78 4.78 16800.0 1
MCF7
CHEMBL387
 IC50 4.42 4.42 37700.0 1
RPMI-8226
CHEMBL614882
 IC50 4.3 4.3 50000.0 1
K562
CHEMBL385
 IC50 4.17 4.17 67400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 420.0 nM 6.38 Inhibition of CDK4/cyclin D1 (unknown origin) expressed in baculovirus infected ... 25835357
CDK9/cyclin T1 IC50 = 1350.0 nM 5.87 Inhibition of CDK9/cyclin T1 (unknown origin) expressed in baculovirus infected ... 25835357
Cyclin-dependent kinase 1/cyclin B1 IC50 = 11290.0 nM 4.95 Inhibition of CDK1/cyclin B (unknown origin) expressed in baculovirus infected S... 25835357
Cyclin-dependent kinase 2/cyclin E1 IC50 = 16800.0 nM 4.78 Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected S... 25835357
MCF7 IC50 = 37700.0 nM 4.42 Cytotoxicity against human MCF7 cells after 72 hrs by calcein AM staining-based ... 25835357
RPMI-8226 IC50 = 50000.0 nM 4.3 Cytotoxicity against human RPMI8226 cells after 72 hrs by calcein AM staining-ba... 25835357
K562 IC50 = 67400.0 nM 4.17 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 MCF7 8
25835357 10.1016/j.bmc.2015.03.025 RPMI-8226 6
25835357 10.1016/j.bmc.2015.03.025 K562 5
25835357 10.1016/j.bmc.2015.03.025 Molecular identity unknown 4
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 Cyclin-dependent kinase 2/cyclin E1 1

Data from ChEMBL 36 via Core Engine