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Compound Detail

CHEMBL5286978

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Cn1cc(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5286978
Phase Preclinical
Structure Type MOL
InChI Key ZUCAWWSJZRVUAX-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.41
ALogP
7
HBA
2
HBD
115.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H13FN6O2S
MW 348.36
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -2.39

Activity Summary

Ki 4 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 Ki 8.3 8.3 5.0 1
Cyclin-dependent kinase 2/cyclin E
CHEMBL2094126
 Ki 7.64 7.64 23.0 1
CDK9/cyclin T1
CHEMBL2111389
 Ki 7.58 7.58 26.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 Ki 7.11 7.11 77.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B Ki = 5.0 nM 8.3 Inhibition of CDK1/Cyclin B (unknown origin) assessed as inhibition constant inc... 36706608
Cyclin-dependent kinase 2/cyclin E Ki = 23.0 nM 7.64 Inhibition of CDK2/cyclin E (unknown origin) assessed as inhibition constant inc... 36706608
CDK9/cyclin T1 Ki = 26.0 nM 7.58 Inhibition of CDK9/cyclin T1 (unknown origin) assessed as inhibition constant in... 36706608
Cyclin-dependent kinase 5/CDK5 activator 1 Ki = 77.0 nM 7.11 Inhibition of CDK5/p25 (unknown origin) assessed as inhibition constant incubate... 36706608

Literature References

PubMed DOI Target Context # Activities
36706608 10.1016/j.bmc.2023.117158 Unchecked 2
36706608 10.1016/j.bmc.2023.117158 NCI-H82 1
36706608 10.1016/j.bmc.2023.117158 OV-90 1
36706608 10.1016/j.bmc.2023.117158 OAW-28 1
36706608 10.1016/j.bmc.2023.117158 ES-2 1
36706608 10.1016/j.bmc.2023.117158 COLO 205 1
36706608 10.1016/j.bmc.2023.117158 KM12 1
36706608 10.1016/j.bmc.2023.117158 HT-29 1
36706608 10.1016/j.bmc.2023.117158 HCT-116 1
36706608 10.1016/j.bmc.2023.117158 U-251 1
36706608 10.1016/j.bmc.2023.117158 OVCAR-5 1
36706608 10.1016/j.bmc.2023.117158 NCI-H460 1
36706608 10.1016/j.bmc.2023.117158 MDA-MB-231 1
36706608 10.1016/j.bmc.2023.117158 MV4-11 1
36706608 10.1016/j.bmc.2023.117158 U-937 1
36706608 10.1016/j.bmc.2023.117158 A2780 1
36706608 10.1016/j.bmc.2023.117158 CDK9/cyclin T1 1
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 5/CDK5 activator 1 1
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 2/cyclin E 1
36706608 10.1016/j.bmc.2023.117158 Cyclin-dependent kinase 1/cyclin B 1

Data from ChEMBL 36 via Core Engine