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Compound Detail

CHEMBL4755618

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Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4755618
Phase Preclinical
Structure Type MOL
InChI Key XLIBABIFOBYHSV-UHFFFAOYSA-N
8
Targets
28
Activities
2
Assay Types
23
PK Parameters
20
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.18
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17FN6O
MW 376.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.29

Activity Summary

IC50 25 meas. best 8.59
Kd 3 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Polycomb protein EED
CHEMBL2189117
 IC50 8.59 8.1336 2.6 11
EZH2/SUZ12/EED complex
CHEMBL3137286
 IC50 8.59 8.29 2.6 3
KARPAS-422
CHEMBL2366368
 IC50 8.52 8.4133 3.0 3
Unchecked
CHEMBL612545
 IC50 8.3 6.7925 5.0 4
Polycomb protein EED
CHEMBL2189117
 Kd 6.4 6.4 400.0 1
Synaptic vesicular amine transporter
CHEMBL1893
 IC50 5.75 5.75 1800.0 1
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.19 5.19 6400.0 1
Muscarinic acetylcholine receptor M2
CHEMBL211
 IC50 5.05 5.05 8900.0 1
Alpha-2A adrenergic receptor
CHEMBL1867
 IC50 5.02 5.02 9600.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 15.0 mL.min-1.g-1 Homo sapiens
CL 15.0 mL.min-1.g-1 Homo sapiens
CL 19.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Canis lupus familiaris
CL 38.0 mL.min-1.kg-1 Mus musculus
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 22.0 mL.min-1.g-1 Mus musculus
CL 22.0 mL.min-1.g-1 Rattus norvegicus
CL 91.0 mL.min-1.g-1 Canis lupus familiaris
CL 33.0 mL.min-1.g-1 Homo sapiens
CL 38.0 mL.min-1.kg-1 Mus musculus
CL 10.0 mL.min-1.kg-1 Rattus norvegicus
CL 13.0 mL.min-1.kg-1 Canis lupus familiaris
CL - - Homo sapiens
CL 1.6 mL.min-1.kg-1 Homo sapiens
F 74.0 % Rattus norvegicus
F 69.0 % Rattus norvegicus
F 77.0 % Mus musculus
F 73.0 % Canis lupus familiaris
Fu 0.08 - Homo sapiens
T1/2 1.5 hr Mus musculus
T1/2 3.2 hr Rattus norvegicus
T1/2 1.2 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Polycomb protein EED IC50 = 2.6 nM 8.59 ELISA (H3K27 Methylation) Assay: Representative compounds of the present disclos... -
EZH2/SUZ12/EED complex IC50 = 2.6 nM 8.59 ELISA Assay: Cell lysates were transferred to the wells of a 384-well plate and ... -
KARPAS-422 IC50 = 3.0 nM 8.52 Antiproliferative activity against human KARPAS-422 cells 35093670
KARPAS-422 IC50 = 3.0 nM 8.52 Antiproliferative activity against human KARPAS-422 cells assessed as inhibition... 34351144
Polycomb protein EED IC50 = 4.5 nM 8.35 Inhibition of biotinylated H3K27me3 peptide (19 to 33 residues) binding to His-t... 33283516
Polycomb protein EED IC50 = 4.8 nM 8.32 Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethyla... 34807608
Unchecked IC50 = 5.0 nM 8.3 Inhibition of PRC2 in human G-401 cells assessed as reduction in methylation of ... 33684441
Polycomb protein EED IC50 = 5.012 nM 8.3 Inhibition of EED in human G-401 cells assessed as reduction in H3K27 trimethyla... 34807608
Polycomb protein EED IC50 = 5.0 nM 8.3 Inhibition of EED (unknown origin) 35093670
Unchecked IC50 = 5.0 nM 8.3 Inhibition of PRC2 (unknown origin) 35093670
Polycomb protein EED IC50 = 5.0 nM 8.3 Inhibition of EED (unknown origin) 36724635
Polycomb protein EED IC50 = 5.9 nM 8.23 EED-H3K27Me3 Peptide Competition Binding Assay by AlphaScreen: To assess the com... -
EZH2/SUZ12/EED complex IC50 = 5.9 nM 8.23 AlphaScreen: To assess the compounds potency in the EED-H3K27Me3 competition bin... -
Polycomb protein EED IC50 = 5.9 nM 8.23 Binding affinity to his tagged EED (1 to 441 residues) (unknown origin) incubate... 34351144
KARPAS-422 IC50 = 6.31 nM 8.2 Antiproliferative activity against human KARPAS-422 cells assessed as growth inh... 34807608
EZH2/SUZ12/EED complex IC50 = 8.9 nM 8.05 LC-MS Assay: Representative compounds of the present disclosure were serially an... -
Polycomb protein EED IC50 = 8.9 nM 8.05 EED LC-MS Assay: Representative compounds of the present disclosure were seriall... -
Polycomb protein EED IC50 = 26.0 nM 7.58 Inhibition of EED (unknown origin) by ELISA based assay 38621319
Polycomb protein EED IC50 = 60.0 nM 7.22 Inhibition of EED (unknown origin) by alpha screen binding assay 35093670
Polycomb protein EED Kd = 400.0 nM 6.4 Binding affinity to EED (unknown origin) assessed as dissociation constant by SP... 33684441

Literature References

PubMed DOI Target Context # Activities
35352560 10.1021/acs.jmedchem.1c02148 ADMET 64
35352560 10.1021/acs.jmedchem.1c02148 Unchecked 21
35352560 10.1021/acs.jmedchem.1c02148 No relevant target 8
34807608 10.1021/acs.jmedchem.1c01161 ADMET 7
34807608 10.1021/acs.jmedchem.1c01161 No relevant target 3
35093670 10.1016/j.ejmech.2022.114144 Polycomb protein EED 3
35352560 10.1021/acs.jmedchem.1c02148 Cytochrome P450 2D6 2
- 10.6019/CHEMBL5724709 HEK-293T 2
35352560 10.1021/acs.jmedchem.1c02148 Cytochrome P450 2C9 2
35352560 10.1021/acs.jmedchem.1c02148 Cytochrome P450 3A4 2
35352560 10.1021/acs.jmedchem.1c02148 KARPAS-422 2
35352560 10.1021/acs.jmedchem.1c02148 Voltage-gated inwardly rectifying potassium channel KCNH2 2
- 10.6019/CHEMBL5724709 U2OS 2
34807608 10.1021/acs.jmedchem.1c01161 KARPAS-422 2
34807608 10.1021/acs.jmedchem.1c01161 Polycomb protein EED 2
33684441 10.1016/j.bmcl.2021.127904 ADMET 2
33684441 10.1016/j.bmcl.2021.127904 No relevant target 2
- 10.6019/CHEMBL5724709 Fibroblast 2
36724635 10.1016/j.ejmech.2023.115101 Polycomb protein EED 2
35093670 10.1016/j.ejmech.2022.114144 KARPAS-422 1

Data from ChEMBL 36 via Core Engine