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Compound Detail

CHEMBL5202522

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Nc1nc(N[C@H]2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5202522
Phase Preclinical
Structure Type MOL
InChI Key JRNXAQINDCOHGS-CBINBANVSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
3.47
ALogP
7
HBA
2
HBD
111.2
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18N4O3S
MW 358.42
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.16

Activity Summary

IC50 11 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 8.3 8.3 5.0 1
CDK9/Cyclin T
CHEMBL5291961
 IC50 8.3 8.3 5.0 1
Unchecked
CHEMBL612545
 IC50 6.95 6.44 112.0 4
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.86 6.86 138.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.8 6.8 159.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.63 6.63 233.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.63 6.63 233.0 1
Cyclin-dependent kinase 7
CHEMBL3055
 IC50 6.26 6.26 555.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 9 IC50 = 5.0 nM 8.3 Inhibition of CDK9 (unknown origin) 35235745
CDK9/Cyclin T IC50 = 5.0 nM 8.3 Inhibition of CDK9/cyclin T (unknown origin) 35814933
Unchecked IC50 = 112.0 nM 6.95 Inhibition of CDK4/Cyclin D (unknown origin) 35814933
Cyclin-dependent kinase 1/cyclin B IC50 = 138.0 nM 6.86 Inhibition of CDK1/Cyclin B (unknown origin) 35814933
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 159.0 nM 6.8 Inhibition of CDK5/p35 (unknown origin) 35814933
Cyclin-dependent kinase 2 IC50 = 233.0 nM 6.63 Inhibition of CDK2 (unknown origin) 35235745
Cyclin-dependent kinase 2/cyclin A IC50 = 233.0 nM 6.63 Inhibition of CDK2/Cyclin A (unknown origin) 35814933
Unchecked IC50 = 399.0 nM 6.4 Inhibition of CDK3/Cyclin E (unknown origin) 35814933
Cyclin-dependent kinase 7 IC50 = 555.0 nM 6.26 Inhibition of CDK7 (unknown origin) 35235745
Unchecked IC50 = 555.0 nM 6.26 Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) 35814933
Unchecked IC50 = 712.0 nM 6.15 Inhibition of CDK6/Cyclin D3 (unknown origin) 35814933

Literature References

PubMed DOI Target Context # Activities
35814933 10.1039/d2md00040g Unchecked 4
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 7 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 9 1
35235745 10.1021/acs.jmedchem.1c02190 Cyclin-dependent kinase 2 1
35814933 10.1039/d2md00040g CDK9/Cyclin T 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 1/cyclin B 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 5/CDK5 activator 1 1
35814933 10.1039/d2md00040g Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine