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Compound Detail

CHEMBL4647703

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CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cn3)ncc2Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4647703
Phase Preclinical
Structure Type MOL
InChI Key GVJLKAACQAJVQS-UHFFFAOYSA-N
7
Targets
8
Activities
2
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

452.9
MW (Da)
3.72
ALogP
8
HBA
3
HBD
98.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25ClN8O
MW 452.95
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.78

Activity Summary

IC50 6 meas. best 7.4
Kd 2 meas. best 7.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 Kd 7.52 7.52 30.0 1
CDK9/Cyclin K
CHEMBL3038475
 IC50 7.4 7.4 39.5 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 7.39 7.39 40.5 1
CDK6/cyclin D3
CHEMBL2111448
 Kd 7.15 7.15 71.0 1
MCF7
CHEMBL387
 IC50 5.4 5.4 4010.0 1
Jurkat
CHEMBL397
 IC50 5.4 5.4 4010.0 1
MDA-MB-231
CHEMBL400
 IC50 5.4 5.4 4010.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.5 4.5 31400.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 640.8 ng.hr.mL-1 Rattus norvegicus
AUC 925.7 ng.hr.mL-1 Rattus norvegicus
CL 52.17 mL.min-1.kg-1 Rattus norvegicus
CL 180.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 2196.05 nM Rattus norvegicus
Cmax 222.1 nM Rattus norvegicus
F 28.9 % Rattus norvegicus
T1/2 1.532 hr Homo sapiens
T1/2 0.6533 hr Mus musculus
T1/2 1.76 hr Rattus norvegicus
T1/2 3.24 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 Kd = 30.0 nM 7.52 Binding affinity to recombinant full-length GFP-fused CDK9/His-tagged cyclin T1 ... 32129996
CDK9/Cyclin K IC50 = 39.5 nM 7.4 Inhibition of recombinant human full-length N-terminal GST-tagged CDK9/cyclinK e... 32129996
CDK6/cyclin D3 IC50 = 40.5 nM 7.39 Inhibition of recombinant human full-length N-terminal His-tagged CDK6/cyclinD3 ... 32129996
CDK6/cyclin D3 Kd = 71.0 nM 7.15 Binding affinity to recombinant full-length GFP-fused CDK6/His-tagged cyclin D3 ... 32129996
MDA-MB-231 IC50 = 4010.0 nM 5.4 Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... 32129996
Jurkat IC50 = 4010.0 nM 5.4 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 32129996
MCF7 IC50 = 4010.0 nM 5.4 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 32129996
Cytochrome P450 3A4 IC50 = 31400.0 nM 4.5 Inhibition of CYP3A4 (unknown origin) 32129996

Literature References

PubMed DOI Target Context # Activities
32129996 10.1021/acs.jmedchem.9b02121 MDA-MB-231 29
32129996 10.1021/acs.jmedchem.9b02121 ADMET 20
32129996 10.1021/acs.jmedchem.9b02121 Cyclin-dependent kinase 9 4
32129996 10.1021/acs.jmedchem.9b02121 No relevant target 3
32129996 10.1021/acs.jmedchem.9b02121 CDK6/cyclin D3 3
32129996 10.1021/acs.jmedchem.9b02121 CDK9/cyclin T1 2
32129996 10.1021/acs.jmedchem.9b02121 Cyclin-dependent kinase 6 2
32129996 10.1021/acs.jmedchem.9b02121 Unchecked 1
32129996 10.1021/acs.jmedchem.9b02121 Cytochrome P450 3A4 1
32129996 10.1021/acs.jmedchem.9b02121 Cytochrome P450 2D6 1
32129996 10.1021/acs.jmedchem.9b02121 Cytochrome P450 2C19 1
32129996 10.1021/acs.jmedchem.9b02121 Cytochrome P450 2C9 1
32129996 10.1021/acs.jmedchem.9b02121 Cytochrome P450 1A2 1
32129996 10.1021/acs.jmedchem.9b02121 Cyclin-C/Cyclin-dependent kinase 19 1
32129996 10.1021/acs.jmedchem.9b02121 Cyclin-dependent kinase 5/CDK5 activator 1 1
32129996 10.1021/acs.jmedchem.9b02121 CDK3/Cyclin E 1
32129996 10.1021/acs.jmedchem.9b02121 L02 1
32129996 10.1021/acs.jmedchem.9b02121 MCF7 1
32129996 10.1021/acs.jmedchem.9b02121 Jurkat 1
32129996 10.1021/acs.jmedchem.9b02121 CDK2/Cyclin A2 1

Data from ChEMBL 36 via Core Engine