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Compound Detail

CHEMBL3977324

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O=C(Nc1cc(-c2ccc(F)c(NCC3CCOCC3)n2)c(Cl)cn1)[C@@H]1CCCNC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3977324
Phase Preclinical
Structure Type MOL
InChI Key OETJRQWLHMSDMD-OAHLLOKOSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

447.9
MW (Da)
3.71
ALogP
6
HBA
3
HBD
88.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H27ClFN5O2
MW 447.94
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 9.0 9.0 1.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 1.0 nM 9.0 Inhibition of CDK9/cyclin T1 (unknown origin) using cdk7tide peptide as substrat... 27171036

Literature References

PubMed DOI Target Context # Activities
27171036 10.1021/acs.jmedchem.6b00150 CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine