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Compound Detail

CHEMBL2028998

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CCNc1cc(N[C@H]2CC[C@H](O)CC2)nc(Nc2ccc3c(ccn3Cc3ccccc3)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2028998
Phase Preclinical
Structure Type MOL
InChI Key YVXCDLCJCIDFHE-AFARHQOCSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

456.6
MW (Da)
5.37
ALogP
7
HBA
4
HBD
87.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N6O
MW 456.59
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.16

Activity Summary

IC50 5 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.82 5.82 1500.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 5.28 5.28 5200.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 5.25 5.25 5600.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.04 5.04 9200.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 4.6 4.6 25000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D1 IC50 = 1500.0 nM 5.82 Inhibition of GST-tagged human CDK4/Cyclin D1 expressed in baculovirus infected ... 11259469
Cyclin-dependent kinase 2/cyclin E1 IC50 = 5200.0 nM 5.28 Inhibition of His-tagged CDK2/cyclin E (unknown origin) expressed in Baculovirus... 30234987
CDK6/cyclin D1 IC50 = 5600.0 nM 5.25 Inhibition of GST-tagged human CDK6/Cyclin D1 expressed in baculovirus infected ... 11259469
Cyclin-dependent kinase 1/cyclin B1 IC50 = 9200.0 nM 5.04 Inhibition of His-tagged CDK1/cyclin B1 (unknown origin) expressed in Baculoviru... 30234987
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 25000.0 nM 4.6 Inhibition of GST-tagged human CDK5/p35 expressed in baculovirus infected Sf9 ce... 11259469

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4689842 U2OS 262
- 10.6019/CHEMBL4689842 Fibroblast 260
- 10.6019/CHEMBL4689842 HEK-293T 260
11259469 10.1093/jnci/93.6.436 U2OS 30
11259469 10.1093/jnci/93.6.436 MRC5 10
11259469 10.1093/jnci/93.6.436 HCT-116 10
11259469 10.1093/jnci/93.6.436 NIH3T3 8
11259469 10.1093/jnci/93.6.436 Cyclin-dependent kinase 4 7
11259469 10.1093/jnci/93.6.436 Unchecked 3
38116432 10.1021/acsmedchemlett.3c00369 Plasmodium falciparum 2
30234987 10.1021/acs.jmedchem.8b00049 HCT-116 2
- 10.6019/CHEMBL5060014 Tyrosine-protein kinase ABL1 1
- 10.6019/CHEMBL5060014 Aurora kinase A 1
- 10.6019/CHEMBL5060014 Bromodomain-containing protein 4 1
30234987 10.1021/acs.jmedchem.8b00049 CDK9/cyclin T1 1
30234987 10.1021/acs.jmedchem.8b00049 CDK7/Cyclin H/MNAT1 1
30234987 10.1021/acs.jmedchem.8b00049 Cyclin-dependent kinase 5/CDK5 activator 1 1
- 10.6019/CHEMBL5060014 Fibroblast growth factor receptor 3 1
- 10.6019/CHEMBL5060014 Glycogen synthase kinase-3 beta 1
30234987 10.1021/acs.jmedchem.8b00049 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine