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Compound Detail

CHEMBL4786843

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CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786843
Phase Preclinical
Structure Type MOL
InChI Key YDHKLKQGRRFWHD-LBPRGKRZSA-N
5
Targets
8
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
4.59
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22F3N5
MW 389.43
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.51

Activity Summary

IC50 7 meas. best 7.15
Kd 1 meas. best 9.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Kd 9.47 9.47 0.3 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.15 6.925 71.0 2
CDK12/Cyclin K
CHEMBL4106169
 IC50 7.02 6.86 95.0 2
HCC70
CHEMBL1075461
 IC50 7.0 7.0 100.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.89 6.795 128.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 116.0 mL.min-1.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 7/ cyclin H Kd = 0.34 nM 9.47 Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... 34726887
CDK9/cyclin T1 IC50 = 71.0 nM 7.15 Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
CDK12/Cyclin K IC50 = 95.0 nM 7.02 Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
HCC70 IC50 = 100.0 nM 7.0 Inhibition of cell proliferation of human HCC70 cells incubated for 72 hrs by Cy... -
Cyclin-dependent kinase 2/cyclin E1 IC50 = 128.0 nM 6.89 Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Cyclin-dependent kinase 2/cyclin E1 IC50 = 200.0 nM 6.7 Inhibition of CDK2/Cyclin E (unknown origin) using 5-FAM-CDK7tide substrate incu... -
CDK12/Cyclin K IC50 = 200.0 nM 6.7 Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... -
CDK9/cyclin T1 IC50 = 200.0 nM 6.7 Inhibition of CDK9/Cyclin T1 (unknown origin) using 5-FAM-CDK9tide peptide subst... -

Literature References

PubMed DOI Target Context # Activities
34726887 10.1021/acs.jmedchem.1c01171 ADMET 1
34726887 10.1021/acs.jmedchem.1c01171 No relevant target 1
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 2/cyclin E1 1
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 7/ cyclin H 1
34726887 10.1021/acs.jmedchem.1c01171 CDK9/cyclin T1 1
34726887 10.1021/acs.jmedchem.1c01171 CDK12/Cyclin K 1

Data from ChEMBL 36 via Core Engine