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Compound Detail

CHEMBL5201144

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CC(C)C(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C)c3)c2F)c2cc(O)ccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201144
Phase Preclinical
Structure Type MOL
InChI Key CABQJTQJOLLISG-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

450.5
MW (Da)
3.77
ALogP
7
HBA
3
HBD
108.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23FN4O4
MW 450.47
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 4.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
LNCaP C4-2B
CHEMBL4296461
 IC50 4.43 4.43 36990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
LNCaP C4-2B IC50 = 36990.0 nM 4.43 Antiproliferative activity against human LNCaP C4-2B cells assessed as inhibitio... 34962793

Literature References

PubMed DOI Target Context # Activities
34962793 10.1021/acs.jmedchem.1c01864 CREB-binding protein 2
34962793 10.1021/acs.jmedchem.1c01864 LNCaP C4-2B 1

Data from ChEMBL 36 via Core Engine