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Compound Detail

CHEMBL5199685

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CCc1ccccc1NC(=O)c1cncc(-c2ccc(C(=O)N3CCNCC3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5199685
Phase Preclinical
Structure Type MOL
InChI Key XWFCMZNLRZFPFV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
11
PK Parameters
15
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
3.61
ALogP
4
HBA
2
HBD
74.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N4O2
MW 414.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK8/Cyclin C
CHEMBL3038474
 IC50 7.25 7.25 56.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 642.0 ng.hr.mL-1 Rattus norvegicus
AUC 520.0 ng.hr.mL-1 Rattus norvegicus
CL 5.5 mL.min-1.g-1 Homo sapiens
Cmax 1273.79 nM Rattus norvegicus
Cmax 571.76 nM Rattus norvegicus
F 29.3 % Rattus norvegicus
MRT 1.97 hr Rattus norvegicus
MRT 2.03 hr Rattus norvegicus
T1/2 1.83 hr Rattus norvegicus
T1/2 2.18 hr Rattus norvegicus
Tmax 0.73 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK8/Cyclin C IC50 = 56.0 nM 7.25 Inhibition of recombinant full length His tagged human CDK8/Cyclin C expressed i... 35536548

Literature References

PubMed DOI Target Context # Activities
35536548 10.1021/acs.jmedchem.2c00356 Mus musculus 22
35536548 10.1021/acs.jmedchem.2c00356 ADMET 20
35536548 10.1021/acs.jmedchem.2c00356 Cyclin-dependent kinase 8 8
35536548 10.1021/acs.jmedchem.2c00356 Unchecked 7
35536548 10.1021/acs.jmedchem.2c00356 BMDC 3
35536548 10.1021/acs.jmedchem.2c00356 CDK8/Cyclin C 2
35536548 10.1021/acs.jmedchem.2c00356 Toll-like receptor 7 1
35536548 10.1021/acs.jmedchem.2c00356 Myeloid differentiation primary response protein MyD88 1
35536548 10.1021/acs.jmedchem.2c00356 c-Jun N-terminal kinase 1
35536548 10.1021/acs.jmedchem.2c00356 MAP kinase p38 1
35536548 10.1021/acs.jmedchem.2c00356 Cytochrome P450 1A2 1
35536548 10.1021/acs.jmedchem.2c00356 Cytochrome P450 2D6 1
35536548 10.1021/acs.jmedchem.2c00356 Cytochrome P450 3A4/3A5 1
35536548 10.1021/acs.jmedchem.2c00356 Cytochrome P450 2C9 1
35536548 10.1021/acs.jmedchem.2c00356 Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine