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Compound Detail

CHEMBL5573070

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CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCN(C)CC1

Basic Information

ChEMBL ID CHEMBL5573070
Phase Preclinical
Structure Type MOL
InChI Key IWTCFRYCJSOPDP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

477.7
MW (Da)
4.94
ALogP
8
HBA
2
HBD
79.6
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H39N7O
MW 477.66
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.48

Activity Summary

IC50 1 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK7/Cyclin H/MNAT1
CHEMBL3038473
IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK7/Cyclin H/MNAT1 IC50 = 22.0 nM 7.66 Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins foll... 38586950

Literature References

PubMed DOI Target Context # Activities
38586950 10.1021/acs.jmedchem.3c01832 CDK7/Cyclin H/MNAT1 1

Data from ChEMBL 36 via Core Engine