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Compound Detail

CHEMBL4451634

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CC1(C)C(N)=Nc2cc(OCCCN3Cc4ccc(OCCc5cn(CC(=O)N6CCC(CCN7CCCC7)CC6)nn5)cc4C3)c(OCC3CC3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4451634
Phase Preclinical
Structure Type MOL
InChI Key XPEJZXWPKDAYFX-UHFFFAOYSA-N
4
Targets
8
Activities
3
Assay Types
4
PK Parameters
16
Publications
0
Known Names

Molecular Properties

739.0
MW (Da)
5.48
ALogP
11
HBA
1
HBD
123.6
PSA (Ų)
0.18
QED
3
Ro5 Violations
17
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C42H58N8O4
MW 738.98
Aromatic Rings 3
Heavy Atoms 54
NP-Likeness -1.00

Activity Summary

Kd 6 meas. best 8.0
EC50 1 meas. best 6.57
IC50 1 meas. best 7.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Spindlin-1
CHEMBL4523509
 Kd 8.0 7.4033 9.9 3
Spindlin-4
CHEMBL4523321
 Kd 7.74 7.74 18.1 1
Spindlin-1
CHEMBL4523509
 IC50 7.48 7.48 33.0 1
Spindlin-2B
CHEMBL4523440
 Kd 7.34 7.34 46.1 1
Spindlin-3
CHEMBL4523325
 Kd 6.88 6.88 131.1 1
Spindlin-1
CHEMBL4523509
 EC50 6.57 6.57 270.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 20.3 mL.min-1.g-1 Homo sapiens
CL 37.4 mL.min-1.g-1 Mus musculus
T1/2 1.14 hr Homo sapiens
T1/2 0.6183 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Spindlin-1 Kd = 9.9 nM 8.0 Binding affinity to recombinant human His-tagged SPIN1 (49 to 262 residues) expr... 31550156
Spindlin-4 Kd = 18.1 nM 7.74 Binding affinity to recombinant human His-tagged SPIN4 (36 to 249 residues) expr... 31550156
Spindlin-1 IC50 = 33.0 nM 7.48 Displacement of trimethylated biotinylated histone H3 peptide from recombinant h... 31550156
Spindlin-2B Kd = 46.1 nM 7.34 Binding affinity to recombinant human His-tagged SPIN2B (45 to 258 residues) exp... 31550156
Spindlin-1 Kd = 55.0 nM 7.26 Binding affinity to human His-tagged SPIN1 (21 to 262 residues) expressed in Esc... 31550156
Spindlin-1 Kd = 111.1 nM 6.95 Binding affinity to recombinant human His-tagged SPIN1 (26 to 262 residues) expr... 31550156
Spindlin-3 Kd = 131.1 nM 6.88 Binding affinity to recombinant human His-tagged SPIN3 (27 to 258 residues) expr... 31550156
Spindlin-1 EC50 = 270.0 nM 6.57 Inhibition of C-terminal Halotag-histone 3.3 tagged SPIN1 (unknown origin) trans... 31550156

Literature References

PubMed DOI Target Context # Activities
31550156 10.1021/acs.jmedchem.9b00562 SCC040 52
31550156 10.1021/acs.jmedchem.9b00562 Unchecked 12
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
31550156 10.1021/acs.jmedchem.9b00562 ADMET 7
31550156 10.1021/acs.jmedchem.9b00562 Spindlin-1 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.1158/2159-8290.CD-23-0050 Colon cancer organoid 5
31550156 10.1021/acs.jmedchem.9b00562 Spindlin-2B 2
31550156 10.1021/acs.jmedchem.9b00562 Spindlin-3 2
31550156 10.1021/acs.jmedchem.9b00562 Spindlin-4 2
31550156 10.1021/acs.jmedchem.9b00562 U2OS 1
31550156 10.1021/acs.jmedchem.9b00562 Lethal(3)malignant brain tumor-like protein 1 1
31550156 10.1021/acs.jmedchem.9b00562 Lethal(3)malignant brain tumor-like protein 3 1
31550156 10.1021/acs.jmedchem.9b00562 No relevant target 1
- 10.6019/CHEMBL5724562 B cell 1

Data from ChEMBL 36 via Core Engine