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Compound Detail

CHEMBL5192803

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CC(=O)c1cc(C(=O)Nc2cc(CO)cc(-c3cnn(C4CC4)c3)c2F)c2cc(OC(=O)N(C)C)ccn12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192803
Phase Preclinical
Structure Type MOL
InChI Key UMURGYUDULFAPH-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
14
PK Parameters
16
Publications
0
Known Names

Molecular Properties

519.5
MW (Da)
4.28
ALogP
8
HBA
2
HBD
118.2
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H26FN5O5
MW 519.53
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -0.83

Activity Summary

IC50 2 meas. best 7.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CREB-binding protein
CHEMBL5747
 IC50 7.67 7.67 21.3 1
LNCaP
CHEMBL612518
 IC50 6.44 6.44 360.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9447.79 ng.hr.mL-1 Rattus norvegicus
AUC 29943.87 ng.hr.mL-1 Rattus norvegicus
CL 2.833 mL.min-1.kg-1 Rattus norvegicus
CL 63.27 mL.min-1.kg-1 Rattus norvegicus
CL 98.24 mL.min-1.kg-1 Homo sapiens
CL 35.34 mL.min-1.kg-1 Homo sapiens
CL 15.6 mL.min-1.kg-1 Rattus norvegicus
Cmax 3922.78 nM Rattus norvegicus
Cmax 16689070.0 nM Rattus norvegicus
F 6.18 % Rattus norvegicus
T1/2 3.24 hr Rattus norvegicus
T1/2 1.6 hr Rattus norvegicus
T1/2 0.6543 hr Rattus norvegicus
T1/2 0.2948 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CREB-binding protein IC50 = 21.32 nM 7.67 Inhibition of His6-tagged human CBP bromodomain (1081 to 1197 residues) expresse... 34962793
LNCaP IC50 = 360.0 nM 6.44 Antiproliferative activity against human LNCaP cells assessed as cell growth inh... 34962793

Literature References

PubMed DOI Target Context # Activities
34962793 10.1021/acs.jmedchem.1c01864 ADMET 23
34962793 10.1021/acs.jmedchem.1c01864 CREB-binding protein 2
34962793 10.1021/acs.jmedchem.1c01864 Bromodomain-containing protein 4 2
34962793 10.1021/acs.jmedchem.1c01864 Bromodomain-containing protein 3 2
34962793 10.1021/acs.jmedchem.1c01864 Bromodomain-containing protein 2 2
34962793 10.1021/acs.jmedchem.1c01864 Bromodomain testis-specific protein 2
34962793 10.1021/acs.jmedchem.1c01864 LNCaP C4-2B 1
34962793 10.1021/acs.jmedchem.1c01864 Histone acetyltransferase p300 1
34962793 10.1021/acs.jmedchem.1c01864 PH-interacting protein 1
34962793 10.1021/acs.jmedchem.1c01864 Chromatin remodeling regulator CECR2 1
34962793 10.1021/acs.jmedchem.1c01864 Bromodomain adjacent to zinc finger domain protein 2B 1
34962793 10.1021/acs.jmedchem.1c01864 Histone acetyltransferase KAT2B 1
34962793 10.1021/acs.jmedchem.1c01864 Probable global transcription activator SNF2L2 1
34962793 10.1021/acs.jmedchem.1c01864 Bromodomain-containing protein 9 1
34962793 10.1021/acs.jmedchem.1c01864 LNCaP 1
34962793 10.1021/acs.jmedchem.1c01864 CWR22R 1

Data from ChEMBL 36 via Core Engine