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Compound Detail

CHEMBL4648857

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CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CCC[C@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4648857
Phase Preclinical
Structure Type MOL
InChI Key RUBYHLPRZRMTJO-FLVSMNSFSA-N
8
Targets
13
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

558.1
MW (Da)
5.05
ALogP
6
HBA
3
HBD
106.2
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H32ClN7O2
MW 558.09
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.23

Activity Summary

IC50 13 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 7.3 7.3 50.0 1
Cyclin-dependent kinase 13
CHEMBL1795192
 IC50 7.16 7.16 69.0 3
Cyclin-dependent kinase 13/Cyclin-K
CHEMBL4296067
 IC50 7.16 7.16 69.0 1
Cyclin-dependent kinase 12
CHEMBL3559692
 IC50 6.8 6.8 158.0 3
CDK12/Cyclin K
CHEMBL4106169
 IC50 6.8 6.8 158.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.07 5.07 8500.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 5.07 5.07 8500.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 4.98 4.98 10500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 50.0 nM 7.3 Antiproliferative activity against human Jurkat cells assessed as inhibition of ... 36561076
Cyclin-dependent kinase 13 IC50 = 69.0 nM 7.16 Inhibition of CDK13 (unknown origin) 30639897
Cyclin-dependent kinase 13/Cyclin-K IC50 = 69.0 nM 7.16 Inhibition of recombinant CDK13/Cyclin K (unknown origin) expresssed in baculovi... 34962782
Cyclin-dependent kinase 13 IC50 = 69.0 nM 7.16 Inhibition of recombinant CDK13 (unknown origin) by radiometric kinase assay 35235745
Cyclin-dependent kinase 13 IC50 = 69.0 nM 7.16 Inhibition of recombinant CDK13 (unknown origin) expressed in baculovirus infect... 35235745
Cyclin-dependent kinase 12 IC50 = 158.0 nM 6.8 Inhibition of CDK12 (unknown origin) 30639897
CDK12/Cyclin K IC50 = 158.0 nM 6.8 Inhibition of recombinant CDK12/Cyclin K (unknown origin) expresssed in baculovi... 34962782
Cyclin-dependent kinase 12 IC50 = 158.0 nM 6.8 Inhibition of recombinant CDK12 (unknown origin) by radiometric kinase assay 35235745
Cyclin-dependent kinase 12 IC50 = 158.0 nM 6.8 Inhibition of recombinant CDK12 (unknown origin) expressed in baculovirus infect... 35235745
Cyclin-dependent kinase 7 IC50 = 8500.0 nM 5.07 Inhibition of CDK7 (unknown origin) 30639897
CDK7/Cyclin H/MNAT1 IC50 = 8500.0 nM 5.07 Inhibition of recombinant full length human CDK7/C-terminal His-tagged Cyclin H/... 34962782
Cyclin-dependent kinase 7 IC50 = 8500.0 nM 5.07 Inhibition of CDK7 (unknown origin) 35235745
Cyclin-dependent kinase 9 IC50 = 10500.0 nM 4.98 Inhibition of CDK9 (unknown origin) 30639897

Literature References

PubMed DOI Target Context # Activities
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 12 2
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 13 2
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 7 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 9 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 12 1
30639897 10.1016/j.ejmech.2019.01.003 Cyclin-dependent kinase 13 1
34962782 10.1021/acs.jmedchem.1c01719 CDK12/Cyclin K 1
34962782 10.1021/acs.jmedchem.1c01719 Cyclin-dependent kinase 13/Cyclin-K 1
34962782 10.1021/acs.jmedchem.1c01719 CDK7/Cyclin H/MNAT1 1
36561076 10.1039/d2md00216g Jurkat 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 7 1

Data from ChEMBL 36 via Core Engine