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Compound Detail

CHEMBL4800180

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CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4800180
Phase Preclinical
Structure Type MOL
InChI Key HZZNUWNFLHMBRW-AWEZNQCLSA-N
7
Targets
8
Activities
3
Assay Types
3
PK Parameters
7
Publications
0
Known Names

Molecular Properties

321.4
MW (Da)
3.35
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H23N5
MW 321.43
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.56

Activity Summary

IC50 6 meas. best 7.7
EC50 1 meas. best 6.64
Kd 1 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Kd 9.4 9.4 0.4 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 7.7 7.7 20.0 1
A673
CHEMBL614517
 IC50 7.7 7.7 20.0 1
CDK12/Cyclin K
CHEMBL4106169
 IC50 6.87 6.785 135.0 2
HCC70
CHEMBL1075461
 EC50 6.64 6.64 230.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 6.37 6.37 430.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.04 6.04 923.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 473.0 mL.min-1.kg-1 Mus musculus
CL 107.0 mL.min-1.kg-1 Mus musculus
F 2.0 % 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 = 0.4 nM 9.4 Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... 34726887
CDK7/Cyclin H/MNAT1 IC50 = 20.0 nM 7.7 Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide s... -
A673 IC50 = 20.0 nM 7.7 Inhibition of cell proliferation of human A673 cells incubated for 72 hrs by CyQ... -
CDK12/Cyclin K IC50 = 135.0 nM 6.87 Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
CDK12/Cyclin K IC50 = 200.0 nM 6.7 Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FA... -
HCC70 EC50 = 230.0 nM 6.64 Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... 34726887
CDK9/cyclin T1 IC50 = 430.0 nM 6.37 Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Cyclin-dependent kinase 2/cyclin E1 IC50 = 923.0 nM 6.04 Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887

Literature References

PubMed DOI Target Context # Activities
34726887 10.1021/acs.jmedchem.1c01171 ADMET 4
34726887 10.1021/acs.jmedchem.1c01171 Cyclin-dependent kinase 7/ cyclin H 2
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 CDK9/cyclin T1 1
34726887 10.1021/acs.jmedchem.1c01171 CDK12/Cyclin K 1

Data from ChEMBL 36 via Core Engine