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Compound Detail

CHEMBL4786320

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FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4786320
Phase Preclinical
Structure Type MOL
InChI Key QVBVFLKFEISMLZ-NSHDSACASA-N
6
Targets
9
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.81
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.66
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 C18H18F3N5
MW 361.37
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.75

Activity Summary

IC50 7 meas. best 7.68
EC50 1 meas. best 7.96
Kd 1 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Kd 9.82 9.82 0.1 1
HCC70
CHEMBL1075461
 EC50 7.96 7.96 11.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.68 7.19 21.0 2
CDK12/Cyclin K
CHEMBL4106169
 IC50 7.62 7.16 24.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 7.38 7.04 42.0 2
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 568.0 mL.min-1.kg-1 Mus musculus
CL 127.0 mL.min-1.kg-1 Mus musculus
F 100.0 % 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 = 0.15 nM 9.82 Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... 34726887
HCC70 EC50 = 11.0 nM 7.96 Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... 34726887
CDK9/cyclin T1 IC50 = 21.0 nM 7.68 Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
CDK12/Cyclin K IC50 = 24.0 nM 7.62 Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Cyclin-dependent kinase 2/cyclin E1 IC50 = 42.0 nM 7.38 Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
CDK7/Cyclin H/MNAT1 IC50 = 200.0 nM 6.7 Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide s... -
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 4
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 HCC70 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