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Compound Detail

CHEMBL4552020

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COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4552020
Phase Preclinical
Structure Type MOL
InChI Key XQQZNYFJATXWON-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
2.40
ALogP
5
HBA
2
HBD
73.7
PSA (Ų)
0.72
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H27N3O2
MW 341.46
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.64

Activity Summary

Kd 4 meas. best 7.04
IC50 3 meas. best 7.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spindlin-1
CHEMBL4523509
 IC50 7.11 6.4067 77.0 3
Spindlin-1
CHEMBL4523509
 Kd 7.04 7.04 91.0 1
Spindlin-4
CHEMBL4523321
 Kd 6.77 6.77 170.0 1
Spindlin-3
CHEMBL4523325
 Kd 6.77 6.77 170.0 1
Spindlin-2B
CHEMBL4523440
 Kd 6.77 6.77 170.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spindlin-1 IC50 = 77.0 nM 7.11 Inhibition of biotin-H3(1-23)K4me3 binding to recombinant human C-terminal His6-... 31260300
Spindlin-1 Kd = 91.0 nM 7.04 Inhibition of recombinant human C-terminal His6-tagged SPIN1 (49 to 262 residues... 31260300
Spindlin-2B Kd = 170.0 nM 6.77 Inhibition of recombinant human N-terminal His6-tagged SPIN2B (45 to 258 residue... 31260300
Spindlin-3 Kd = 170.0 nM 6.77 Inhibition of recombinant human N-terminal His6-tagged SPIN3 (27 to 258 residues... 31260300
Spindlin-4 Kd = 170.0 nM 6.77 Inhibition of recombinant human N-terminal His6-tagged SPIN4 (36 to 249 residues... 31260300
Spindlin-1 IC50 = 243.0 nM 6.61 Inhibition of FL-H3K4me3 binding to recombinant human C-terminal His6-tagged SPI... 31260300
Spindlin-1 IC50 = 3200.0 nM 5.5 Inhibition of C-terminal Halo Tag-histone H3.3/N-terminal Nano Luciferase-fused ... 31260300

Literature References

PubMed DOI Target Context # Activities
31260300 10.1021/acs.jmedchem.9b00522 Spindlin-1 6
31260300 10.1021/acs.jmedchem.9b00522 Unchecked 3
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase SETDB1 1
- 10.6019/CHEMBL5724796 Bromodomain-containing protein 4 1
31260300 10.1021/acs.jmedchem.9b00522 N-lysine methyltransferase SMYD2 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase SETD2 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase EZH2 1
31260300 10.1021/acs.jmedchem.9b00522 N-lysine methyltransferase KMT5A 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase SETD7 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase PRDM9 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase SUV39H2 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase SUV39H1 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase EHMT1 1
31260300 10.1021/acs.jmedchem.9b00522 Histone-lysine N-methyltransferase EHMT2 1
31260300 10.1021/acs.jmedchem.9b00522 HFF-1 1
31260300 10.1021/acs.jmedchem.9b00522 HEK-293T 1
31260300 10.1021/acs.jmedchem.9b00522 C2C12 1
31260300 10.1021/acs.jmedchem.9b00522 Spindlin-4 1
31260300 10.1021/acs.jmedchem.9b00522 Spindlin-3 1
31260300 10.1021/acs.jmedchem.9b00522 Spindlin-2B 1

Data from ChEMBL 36 via Core Engine