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Compound Detail

CHEMBL5563801

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CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccc(C(F)(F)F)cc2CN3)CCNCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5563801
Phase Preclinical
Structure Type MOL
InChI Key VGXCPIIJYFQWRP-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

531.6
MW (Da)
5.61
ALogP
8
HBA
3
HBD
88.4
PSA (Ų)
0.38
QED
2
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H36F3N7O
MW 531.63
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.57

Activity Summary

IC50 1 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 6.09 6.09 807.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK7/Cyclin H/MNAT1 IC50 = 807.0 nM 6.09 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