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Compound Detail

CHEMBL3798846

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CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3798846
Phase Preclinical
Structure Type MOL
InChI Key DJOVLOYCGXNVPI-UHFFFAOYSA-N
4
Targets
19
Activities
3
Assay Types
10
PK Parameters
20
Publications
0
Known Names

Molecular Properties

555.6
MW (Da)
3.90
ALogP
6
HBA
2
HBD
80.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C29H32F3N5O3
MW 555.60
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness -1.53

Activity Summary

Kd 10 meas. best 7.62
IC50 7 meas. best 6.65
Ki 2 meas. best 8.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WD repeat-containing protein 5
CHEMBL1075317
 Ki 8.91 8.215 1.2 2
WD repeat-containing protein 5
CHEMBL1075317
 Kd 7.62 7.31 24.0 10
WD repeat-containing protein 5
CHEMBL1075317
 IC50 6.65 6.65 223.0 1
Histone-lysine N-methyltransferase 2A/WDR5
CHEMBL3883320
 IC50 6.65 6.65 223.0 1
Unchecked
CHEMBL612545
 IC50 6.34 5.51 458.0 4
FLC clone 745
CHEMBL6066809
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1012.0 ng.hr.mL-1 Mus musculus
AUC 6813.0 ng.hr.mL-1 Mus musculus
CL 53.88 mL.min-1.kg-1 Mus musculus
Cmax 1260.0 nM Mus musculus
Cmax 6850.0 nM Mus musculus
F 67.0 % Mus musculus
T1/2 4.78 hr Mus musculus
Tmax 0.08333 hr Mus musculus
Tmax 0.25 hr Mus musculus
Vd 15.6 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WD repeat-containing protein 5 Ki = 1.24 nM 8.91 Competitive inhibition of WDR5 (unknown origin) assessed as inhibition constant ... 38389889
WD repeat-containing protein 5 Kd = 24.0 nM 7.62 Affinity Biochemical interaction (Biacore) EUB0000211b WDR5 -
WD repeat-containing protein 5 Kd = 30.0 nM 7.52 Binding affinity to poly histidine tagged-human WDR5 (1 to 334 residues) express... 35436124
WD repeat-containing protein 5 Ki = 30.0 nM 7.52 Binding affinity to WDR5 (unknown origin) 38085679
WD repeat-containing protein 5 Kd = 30.0 nM 7.52 Binding affinity to human poly His-tagged WDR5 (1 to 334 residues) expressed in ... 26958703
WD repeat-containing protein 5 Kd = 36.0 nM 7.44 Surface Plasmon Resonance (SPR) Assay: Exemplary compounds of the application we... -
WD repeat-containing protein 5 Kd = 36.0 nM 7.44 Surface Plasmon Resonance (SPR) Assay: Exemplary compounds of the application we... -
WD repeat-containing protein 5 Kd = 36.0 nM 7.44 Surface Plasmon Resonance (SPR) Assay: Exemplary compounds of the application we... -
WD repeat-containing protein 5 Kd = 93.0 nM 7.03 Binding affinity to His-tagged human WDR5 expressed in Escherichia coli BL21 by ... 27116709
WD repeat-containing protein 5 Kd = 93.0 nM 7.03 Selectivity interaction (ITC) EUB0000211b WDR5 -
WD repeat-containing protein 5 Kd = 93.0 nM 7.03 Binding affinity to WDR5 (unknown origin) by ITC method 31400120
WD repeat-containing protein 5 Kd = 93.0 nM 7.03 Binding affinity to human His-tagged WDR5 (24 to 334 residue) expressed in Esche... 26167872
WD repeat-containing protein 5 IC50 = 223.0 nM 6.65 Affinity Phenotypic Cellular interaction (Western Blot (effect on WDR5-MLL inter... -
Histone-lysine N-methyltransferase 2A/WDR5 IC50 = 223.0 nM 6.65 Inhibition of WDR5/MLL interaction in human HEK293 cells expressing FLAG-tagged ... 26167872
Unchecked IC50 = 458.0 nM 6.34 Inhibition of Wdr5/RBBP5 interaction in human HEK293 cells expressing FLAG-tagge... 26167872
Unchecked IC50 = 2200.0 nM 5.66 Inhibition of human WDR5 ((residues 24-334 residues) -RbBP5-MLL1-WIN-SET ((resid... 31400120
Unchecked IC50 = 9500.0 nM 5.02 MLL1 WRAD2 Enzyme Assay: Compound potency was assessed through incorporation of ... -
Unchecked IC50 = 9500.0 nM 5.02 MLL1-WRAD2 Enzyme Assay: Compound potency was assessed through incorporation of ... -
FLC clone 745 IC50 = 18000.0 nM 4.75 Cytotoxicity against mouse FLC clone 745 cells assessed as reduction in cell via... 33407944

Literature References

PubMed DOI Target Context # Activities
26167872 10.1038/nchembio.1859 Unchecked 21
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
26958703 10.1021/acs.jmedchem.5b01630 Mus musculus 10
31752957 10.1186/s13058-019-1216-y WD repeat-containing protein 5 10
- 10.6019/CHEMBL4689842 U2OS 10
31752957 10.1186/s13058-019-1216-y MDA-MB-231 9
- 10.6019/CHEMBL4689842 Fibroblast 8
33045527 10.1016/j.neo.2020.09.004 WD repeat-containing protein 5 8
29925347 10.1186/s12885-018-4580-6 SW-620 8
- 10.6019/CHEMBL4689842 HEK-293T 8
29925347 10.1186/s12885-018-4580-6 RKO 8
26167872 10.1038/nchembio.1859 Hepatocyte 8
38389889 10.1039/d3md00605k Unchecked 8
29925347 10.1186/s12885-018-4580-6 WD repeat-containing protein 5 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
29925347 10.1186/s12885-018-4580-6 HCT-116 6
31752957 10.1186/s13058-019-1216-y Unchecked 5
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 4

Data from ChEMBL 36 via Core Engine