Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4445645

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445645
Phase Preclinical
Structure Type MOL
InChI Key VFNPUAOAEFMXQI-GASCZTMLSA-N
9
Targets
21
Activities
3
Assay Types
21
PK Parameters
20
Publications
0
Known Names

Molecular Properties

509.0
MW (Da)
4.42
ALogP
8
HBA
2
HBD
88.2
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C24H31ClF2N6O2
MW 509.00
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.96

Activity Summary

Ki 16 meas. best 6.07
IC50 4 meas. best 6.28
EC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B-cell lymphoma 6 protein
CHEMBL4105786
 EC50 7.27 7.27 54.0 1
B-cell lymphoma 6 protein
CHEMBL4105786
 IC50 6.28 6.28 520.0 4
Mu-type opioid receptor
CHEMBL233
 Ki 6.07 6.065 851.1 2
Unchecked
CHEMBL612545
 Ki 6.01 5.98 977.2 2
Adenosine receptor A1
CHEMBL226
 Ki 5.96 5.875 1096.5 2
Histamine H3 receptor
CHEMBL264
 Ki 5.69 5.66 2041.7 2
Sigma intracellular receptor 2
CHEMBL4105907
 Ki 5.6 5.6 2503.5 2
Beta-3 adrenergic receptor
CHEMBL246
 Ki 5.41 5.405 3890.4 2
Sodium-dependent dopamine transporter
CHEMBL238
 Ki 5.31 5.3 4897.8 2
5-hydroxytryptamine receptor 1D
CHEMBL1983
 Ki 5.21 5.21 6165.9 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 5909.49 ng.hr.mL-1 Mus musculus
AUC 24543.98 ng.hr.mL-1 Mus musculus
AUC 24131.69 ng.hr.mL-1 Mus musculus
CL 78.0 mL.min-1.g-1 Mus musculus
CL 20.0 mL.min-1.kg-1 Mus musculus
CL 19.8 mL.min-1.kg-1 Mus musculus
CL 46731.0 mL.min-1.kg-1 Mus musculus
CL 20.0 ml Mus musculus
Cmax 1867.0 nM Mus musculus
Cmax 6684.0 nM Mus musculus
Cmax 5316.0 nM Mus musculus
Cmax 1577.0 nM Mus musculus
F 54.0 % Mus musculus
F 54.0 % Mus musculus
Fu 0.0007 - Mus musculus
Fu 0.022 - -
Fu 0.00022 - -
T1/2 1.4 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 0.5 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B-cell lymphoma 6 protein EC50 = 54.0 nM 7.27 Degradation of BCL6 in human OCI-Ly1 cells incubated for 2 hrs by MSD assay 35653645
B-cell lymphoma 6 protein IC50 = 520.0 nM 6.28 Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL... 32275432
B-cell lymphoma 6 protein IC50 = 520.0 nM 6.28 TR-FRET -
B-cell lymphoma 6 protein IC50 = 523.0 nM 6.28 Inhibition of N-terminal thioredoxin-His6 tagged human BCL6 BTB domain (5 to 129... 35653645
B-cell lymphoma 6 protein IC50 = 520.0 nM 6.28 Inhibition of human BCL6 BTP domain measured by TR-FRET assay 33844535
Mu-type opioid receptor Ki = 851.14 nM 6.07 GPCRScan assay: inhibition of MOR -
Mu-type opioid receptor Ki = 872.47 nM 6.06 GPCRScan assay: inhibition of MOR -
Unchecked Ki = 977.24 nM 6.01 GPCRScan assay: inhibition of GABA/PBR -
Adenosine receptor A1 Ki = 1096.48 nM 5.96 GPCRScan assay: inhibition of A1 -
Unchecked Ki = 1113.88 nM 5.95 GPCRScan assay: inhibition of GABA/PBR -
Adenosine receptor A1 Ki = 1630.55 nM 5.79 GPCRScan assay: inhibition of A1 -
Histamine H3 receptor Ki = 2041.74 nM 5.69 GPCRScan assay: inhibition of H3 -
Histamine H3 receptor Ki = 2333.56 nM 5.63 GPCRScan assay: inhibition of H3 -
Sigma intracellular receptor 2 Ki = 2503.46 nM 5.6 GPCRScan assay: inhibition of Sigma 2 -
Sigma intracellular receptor 2 Ki = 2511.89 nM 5.6 GPCRScan assay: inhibition of Sigma 2 -
Beta-3 adrenergic receptor Ki = 3890.45 nM 5.41 GPCRScan assay: inhibition of Beta3 -
Beta-3 adrenergic receptor Ki = 3994.88 nM 5.4 GPCRScan assay: inhibition of Beta3 -
Sodium-dependent dopamine transporter Ki = 4897.79 nM 5.31 GPCRScan assay: inhibition of DAT -
Sodium-dependent dopamine transporter Ki = 5087.69 nM 5.29 GPCRScan assay: inhibition of DAT -
5-hydroxytryptamine receptor 1D Ki = 6174.88 nM 5.21 GPCRScan assay: inhibition of 5-HT1D -

Literature References

PubMed DOI Target Context # Activities
32275432 10.1021/acs.jmedchem.9b02076 ADMET 17
- 10.6019/CHEMBL5058646 B-cell lymphoma 6 protein 16
35653645 10.1021/acs.jmedchem.1c02175 ADMET 13
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 24 9
- 10.6019/CHEMBL5058646 Zinc finger protein 131 9
- 10.6019/CHEMBL5058646 Transcription regulator protein BACH2 9
- 10.6019/CHEMBL5058646 Telomere zinc finger-associated protein 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 11 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 9 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 2 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 10 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 40 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 1 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 44 9
- 10.6019/CHEMBL5058646 Transcriptional regulator Kaiso 9
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 17 6
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 14 6
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 21 6
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 7A 6
- 10.6019/CHEMBL5058646 Zinc finger and BTB domain-containing protein 43 6

Data from ChEMBL 36 via Core Engine