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Compound Detail

CHEMBL5593832

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COc1cc2c(NC3CCN(C(C)C)CC3)nc(C#N)nc2cc1OCCCN1CCOCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5593832
Phase Preclinical
Structure Type MOL
InChI Key CFMYKRWFDVCYRR-UHFFFAOYSA-N
7
Targets
8
Activities
1
Assay Types
10
PK Parameters
19
Publications
0
Known Names

Molecular Properties

468.6
MW (Da)
2.90
ALogP
9
HBA
1
HBD
95.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H36N6O3
MW 468.60
Aromatic Rings 2
Heavy Atoms 34
NP-Likeness -1.40

Activity Summary

IC50 8 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 7.77 7.77 17.0 2
RS4-11
CHEMBL2366159
 IC50 6.64 6.64 230.0 1
MOLM-13
CHEMBL3706572
 IC50 5.92 5.92 1199.0 1
MV4-11
CHEMBL613835
 IC50 5.86 5.86 1384.0 1
MOLT-4
CHEMBL614177
 IC50 5.76 5.76 1752.0 1
Histone-arginine methyltransferase CARM1
CHEMBL5406
 IC50 5.05 5.05 8961.0 1
KMS-11
CHEMBL4296454
 IC50 4.77 4.77 17000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 123.9 ng.hr.mL-1 Mus musculus
AUC 0.1336 ng.hr.mL-1 Mus musculus
AUC 1694.02 ng.hr.mL-1 Mus musculus
AUC 1.759 ng.hr.mL-1 Mus musculus
CL 125.0 mL.min-1.kg-1 Mus musculus
Cmax 280.0 nM Mus musculus
Cmax 1160.0 nM Mus musculus
F 27.34 % Mus musculus
T1/2 8.0 hr Mus musculus
T1/2 6.35 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase NSD2 IC50 = 17.0 nM 7.77 Inhibition of NSD2 (unknown origin) by AlphaLISA assay 39008565
Histone-lysine N-methyltransferase NSD2 IC50 = 17.0 nM 7.77 Inhibition of recombinant human NSD2 (941 to 1240 residues) using unmethylated h... 39230932
RS4-11 IC50 = 230.0 nM 6.64 Antiproliferative activity against human RS4-11 cells assessed as inhibition of ... 39230932
MOLM-13 IC50 = 1199.0 nM 5.92 Antiproliferative activity against human MOLM-13 cells assessed as inhibition of... 39230932
MV4-11 IC50 = 1384.0 nM 5.86 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 39230932
MOLT-4 IC50 = 1752.0 nM 5.76 Antiproliferative activity against human MOLT-4 cells assessed as inhibition of ... 39230932
Histone-arginine methyltransferase CARM1 IC50 = 8961.0 nM 5.05 Inhibition of PRMT4 (unknown origin) 39230932
KMS-11 IC50 = 17000.0 nM 4.77 Antiproliferative activity against human KMS-11 cells assessed as inhibition of ... 39230932

Literature References

PubMed DOI Target Context # Activities
39230932 10.1021/acs.jmedchem.4c00639 ADMET 14
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase NSD2 6
39230932 10.1021/acs.jmedchem.4c00639 RS4-11 6
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase 2A 1
39230932 10.1021/acs.jmedchem.4c00639 Unchecked 1
39230932 10.1021/acs.jmedchem.4c00639 MV4-11 1
39230932 10.1021/acs.jmedchem.4c00639 MOLT-4 1
39230932 10.1021/acs.jmedchem.4c00639 MOLM-13 1
39230932 10.1021/acs.jmedchem.4c00639 KMS-11 1
39230932 10.1021/acs.jmedchem.4c00639 DNA (cytosine-5)-methyltransferase 1 1
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase 2B 1
39008565 10.1021/acs.jmedchem.4c00640 Histone-lysine N-methyltransferase EHMT2 1
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase EZH2 1
39230932 10.1021/acs.jmedchem.4c00639 Protein arginine N-methyltransferase 8 1
39230932 10.1021/acs.jmedchem.4c00639 Protein arginine N-methyltransferase 5 1
39230932 10.1021/acs.jmedchem.4c00639 Histone-arginine methyltransferase CARM1 1
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase EHMT1 1
39230932 10.1021/acs.jmedchem.4c00639 Histone-lysine N-methyltransferase EHMT2 1
39008565 10.1021/acs.jmedchem.4c00640 Histone-lysine N-methyltransferase NSD2 1

Data from ChEMBL 36 via Core Engine