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Compound Detail

CHEMBL4450322

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C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4450322
Phase Preclinical
Structure Type MOL
InChI Key KPABJHHKKJIDGX-JOCHJYFZSA-N
6
Targets
13
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
3.85
ALogP
5
HBA
4
HBD
122.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C28H33N7O3
MW 515.62
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.94

Activity Summary

IC50 12 meas. best 8.01
Ki 1 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7
CHEMBL3055
 Ki 8.72 8.72 1.9 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 8.01 7.7667 9.7 3
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 8.01 7.4375 9.7 4
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.89 5.89 1300.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.89 5.89 1300.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 5.52 5.52 3020.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.52 5.52 3020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 7 Ki = 1.9 nM 8.72 Selectivity interaction (Electrophoretic mobility shift assay) EUB0001635a CDK7 -
CDK7/Cyclin H/MNAT1 IC50 = 9.7 nM 8.01 Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) pre incubated up to 60 mins f... 32150405
Cyclin-dependent kinase 7 IC50 = 9.7 nM 8.01 Inhibition of CDK7 (unknown origin) 35235745
CDK7/Cyclin H/MNAT1 IC50 = 9.7 nM 8.01 Affinity Biochemical interaction: (Adapta Eu kinase assay (for CDK7/CycH/MNAT1 u... -
CDK7/Cyclin H/MNAT1 IC50 = 53.0 nM 7.28 Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) in pre... 31477350
Cyclin-dependent kinase 7 IC50 = 53.5 nM 7.27 Inhibition of CDK7 (unknown origin) in human HAP1 cells incubated for 6 hrs by W... 36561076
Cyclin-dependent kinase 7 IC50 = 53.5 nM 7.27 Selectivity interaction (Radioactive kinase activity assay) EUB0001635a CDK7 -
Cyclin-dependent kinase 7 IC50 = 62.5 nM 7.2 Affinity On-target Cellular interaction: (Radioactive in vitro kinase assays (fr... -
Cyclin-dependent kinase 2 IC50 = 1300.0 nM 5.89 Inhibition of CDK2 (unknown origin) 32150405
Cyclin-dependent kinase 2 IC50 = 1300.0 nM 5.89 Inhibition of CDK2 (unknown origin) 35235745
Cyclin-dependent kinase 2/cyclin A IC50 = 1300.0 nM 5.89 Selectivity interaction (Z-LYTE kinase assays) EUB0001635a CDK2 -
Cyclin-dependent kinase 9 IC50 = 3020.0 nM 5.52 Inhibition of CDK9 (unknown origin) 35235745
CDK9/cyclin T1 IC50 = 3020.0 nM 5.52 Selectivity interaction (Adapta Eu kinase assay) EUB0001635a CDK9 -

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL5303304 HEK-293T 9
- 10.6019/CHEMBL5303304 Fibroblast 8
- 10.6019/CHEMBL5465560 Cyclin-dependent kinase 7 7
- 10.6019/CHEMBL5303304 U2OS 7
- 10.6019/CHEMBL5465560 Ribosomal protein S6 kinase alpha-3 3
- 10.6019/CHEMBL5465560 Calcium/calmodulin-dependent protein kinase type IV 3
- 10.6019/CHEMBL5465560 Tyrosine-protein kinase JAK1 3
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase WNK1 3
- 10.6019/CHEMBL5465560 Aurora kinase A 3
- 10.6019/CHEMBL5465560 Ribosomal protein S6 kinase alpha-1 3
- 10.6019/CHEMBL5465560 Cyclin-dependent kinase 13 3
- 10.6019/CHEMBL5465560 Cyclin-dependent kinase 12 3
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase PRP4 homolog 2
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase SMG1 2
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase Chk2 2
- 10.6019/CHEMBL5465560 MAP/microtubule affinity-regulating kinase 3 2
- 10.6019/CHEMBL5465560 Cyclin-dependent kinase 2 2
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase Chk1 2
- 10.6019/CHEMBL5465560 MAP/microtubule affinity-regulating kinase 4 2
- 10.6019/CHEMBL5465560 Serine/threonine-protein kinase MARK2 2

Data from ChEMBL 36 via Core Engine