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Compound Detail

CHEMBL2312183

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CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2312183
Phase Preclinical
Structure Type MOL
InChI Key SGOFFNQMBSXTRU-UHFFFAOYSA-N
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

401.5
MW (Da)
2.21
ALogP
9
HBA
3
HBD
146.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N7O2S2
MW 401.48
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -2.16

Activity Summary

Ki 6 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 Ki 8.4 8.4 4.0 2
CDK9/cyclin T1
CHEMBL2111389
 Ki 8.22 8.22 6.0 2
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 Ki 7.92 7.92 12.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 Ki 6.94 6.94 114.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A Ki = 4.0 nM 8.4 Inhibition of CDK2/Cyclin A (174 to 432 amino acid residues) (unknown origin) by... 23252711
Cyclin-dependent kinase 2/cyclin A Ki = 4.0 nM 8.4 Inhibition of human recombinant His6 tagged CDK2/Cyclin A expressed in Sf21 inse... 23301767
CDK9/cyclin T1 Ki = 6.0 nM 8.22 Inhibition of CDK9/Cyclin T (1 to 330 amino acid residues) (unknown origin) by d... 23252711
CDK9/cyclin T1 Ki = 6.0 nM 8.22 Inhibition of human recombinant His6 tagged CDK9/CyclinT1 expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 1/cyclin B1 Ki = 12.0 nM 7.92 Inhibition of human recombinant His6 tagged CDK1/Cyclin B expressed in Sf21 inse... 23301767
Cyclin-dependent kinase 7/ cyclin H Ki = 114.0 nM 6.94 Inhibition of human recombinant His6 tagged CDK7/CyclinH/MAT1 expressed in Sf21 ... 23301767

Literature References

PubMed DOI Target Context # Activities
23252711 10.1021/jm301495v CDK9/cyclin T1 2
23252711 10.1021/jm301495v Cyclin-dependent kinase 2/cyclin A 2
23301767 10.1021/jm301475f HCT-116 1
23301767 10.1021/jm301475f Cyclin-dependent kinase 7/ cyclin H 1
23301767 10.1021/jm301475f Cyclin-dependent kinase 2/cyclin A 1
23301767 10.1021/jm301475f Cyclin-dependent kinase 1/cyclin B1 1
23301767 10.1021/jm301475f CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine