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Compound Detail

CHEMBL4555799

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Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4555799
Phase Preclinical
Structure Type MOL
InChI Key XWKQZYOSWGEGIH-NSHDSACASA-N
8
Targets
13
Activities
3
Assay Types
3
PK Parameters
14
Publications
0
Known Names

Molecular Properties

327.8
MW (Da)
3.44
ALogP
4
HBA
3
HBD
65.6
PSA (Ų)
0.69
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 C17H18ClN5
MW 327.82
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.77

Activity Summary

IC50 9 meas. best 9.48
EC50 2 meas. best 7.4
Kd 2 meas. best 9.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Kd 9.48 9.48 0.3 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 9.48 9.48 0.3 1
Cyclin-dependent kinase 7
CHEMBL3055
 Kd 9.48 9.48 0.3 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.64 7.17 23.0 2
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 7.64 7.64 23.0 1
CDK12/Cyclin K
CHEMBL4106169
 IC50 7.54 7.12 29.0 2
HCC70
CHEMBL1075461
 EC50 7.4 7.4 40.0 2
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.99 6.845 102.0 2
Protein cereblon/Cyclin-dependent kinase 12
CHEMBL4879535
 IC50 6.97 6.97 107.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 457.0 mL.min-1.kg-1 Mus musculus
CL 109.0 mL.min-1.kg-1 Mus musculus
F 39.0 % Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 7 IC50 = 0.33 nM 9.48 Inhibition of GST-tagged full length wildtype CDK7 (unknown origin) extracted fr... 38852339
Cyclin-dependent kinase 7/ cyclin H Kd = 0.33 nM 9.48 Binding affinity to full length CDK7 (1 to 346 residues) /N-terminal TEV cleavab... 34726887
Cyclin-dependent kinase 7 Kd = 0.33 nM 9.48 Binding affinity to CDK7 (unknown origin) assessed as dissociation constant by S... 38852339
CDK9/cyclin T1 IC50 = 23.0 nM 7.64 Inhibition of CDK9/cyclin T1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Cyclin-dependent kinase 9 IC50 = 23.0 nM 7.64 Inhibition of CDK9 (unknown origin) 38852339
CDK12/Cyclin K IC50 = 29.0 nM 7.54 Inhibition of CDK12/cyclin K (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
HCC70 EC50 = 40.0 nM 7.4 Antiproliferative activity against human HCC70 cells incubated for 72 hrs by Cel... 34726887
HCC70 EC50 = 40.0 nM 7.4 Antiproliferative activity against human HCC70 cells assessed as reduction in ce... 38852339
Cyclin-dependent kinase 2/cyclin E1 IC50 = 102.0 nM 6.99 Inhibition of CDK2/cyclin E1 (unknown origin) using 5-FAM-labeled peptide as sub... 34726887
Protein cereblon/Cyclin-dependent kinase 12 IC50 = 107.0 nM 6.97 Protac activity at CRBN/CDK12 in human MOLT-4 cells assessed as reduction of pro... 37731700
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 Cyclin-dependent kinase 7/ cyclin H 2
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 7 2
31514062 10.1016/j.ejmech.2019.111641 Cyclin-dependent kinase 7 1
31514062 10.1016/j.ejmech.2019.111641 Cyclin-dependent kinase 2 1
31514062 10.1016/j.ejmech.2019.111641 Cyclin-dependent kinase 9 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 HCC70 1
34726887 10.1021/acs.jmedchem.1c01171 CDK9/cyclin T1 1
34726887 10.1021/acs.jmedchem.1c01171 CDK12/Cyclin K 1
37731700 10.1039/d3md00004d Protein cereblon/Cyclin-dependent kinase 12 1
38852339 10.1016/j.ejmech.2024.116547 Cyclin-dependent kinase 9 1
38852339 10.1016/j.ejmech.2024.116547 HCC70 1

Data from ChEMBL 36 via Core Engine