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Compound Detail

CHEMBL5569096

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CC[C@H](CO)Nc1nc(NCCCc2cccc(C)n2)c2ncn(C(C)C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5569096
Phase Preclinical
Structure Type MOL
InChI Key IYNJPMYEAQNCBL-MRXNPFEDSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.34
ALogP
8
HBA
3
HBD
100.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H31N7O
MW 397.53
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

EC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK12/Cyclin K
CHEMBL4106169
 EC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK12/Cyclin K EC50 = 36.0 nM 7.44 Inhibition of 6His-tagged wild type CDK12/cyclin K (unknown origin) infected in ... 38579492

Literature References

PubMed DOI Target Context # Activities
38579492 10.1016/j.bmc.2024.117653 CDK12/Cyclin K 1

Data from ChEMBL 36 via Core Engine