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Compound Detail

CHEMBL5186268

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Cc1cc(CN2CCC(N)CC2)cc(C)c1-c1ncn(C)c1-c1ccc(C#N)c2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5186268
Phase Preclinical
Structure Type MOL
InChI Key YELBNEVEPNGEGQ-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
5.32
ALogP
5
HBA
1
HBD
70.9
PSA (Ų)
0.46
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N5
MW 449.60
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.86

Activity Summary

IC50 12 meas. best 6.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histone-lysine N-methyltransferase NSD2
CHEMBL3108645
 IC50 6.96 6.96 110.0 3
Histone-lysine N-methyltransferase NSD3
CHEMBL3108646
 IC50 6.96 6.96 110.0 1
MV4-11
CHEMBL613835
 IC50 5.65 5.65 2230.0 2
RS4-11
CHEMBL2366159
 IC50 5.2 5.2 6300.0 1
Respiratory syncytial virus
CHEMBL612679
 IC50 5.2 5.2 6300.0 1
KMS-11
CHEMBL4296454
 IC50 5.07 5.07 8430.0 2
MM1.S
CHEMBL4296471
 IC50 4.96 4.96 10950.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histone-lysine N-methyltransferase NSD2 IC50 = 110.0 nM 6.96 Binding affinity to N-terminal His6/Sumo-tagged NSD2 PWWP1 domain (211 to 350 re... 35704853
Histone-lysine N-methyltransferase NSD2 IC50 = 110.0 nM 6.96 Inhibition of NSD2 PWWP1 domain (unknown origin) 36642961
Histone-lysine N-methyltransferase NSD3 IC50 = 110.0 nM 6.96 Antagonist activity against recombinant human GST-tagged NSD3 PWWP1 domain (247 ... 37578463
Histone-lysine N-methyltransferase NSD2 IC50 = 110.0 nM 6.96 Inhibition of NSD2 (unknown origin) by AlphaLISA assay 39008565
MV4-11 IC50 = 2230.0 nM 5.65 Antiproliferative activity against human MV4-11 cells assessed as inhibition of ... 35704853
MV4-11 IC50 = 2230.0 nM 5.65 Antiproliferative activity against human MV4-11 cells 37578463
RS4-11 IC50 = 6300.0 nM 5.2 Antiproliferative activity against human RS4-11 cells assessed as inhibition of ... 35704853
Respiratory syncytial virus IC50 = 6300.0 nM 5.2 Antiviral activity against RSV assessed as viral growth inhibition 37578463
KMS-11 IC50 = 8430.0 nM 5.07 Antiproliferative activity against human KMS-11 cells assessed as inhibition of ... 35704853
KMS-11 IC50 = 8430.0 nM 5.07 Antiproliferative activity against human KMS-11 cells assessed as inhibition of ... 37578463
MM1.S IC50 = 10950.0 nM 4.96 Antiproliferative activity against human MM1.S cells assessed as inhibition of c... 35704853
MM1.S IC50 = 10950.0 nM 4.96 Antiproliferative activity against human MM1.S cells assessed as inhibition of c... 37578463

Literature References

PubMed DOI Target Context # Activities
35704853 10.1021/acs.jmedchem.2c00709 Histone-lysine N-methyltransferase NSD2 17
35704853 10.1021/acs.jmedchem.2c00709 MV4-11 12
35704853 10.1021/acs.jmedchem.2c00709 KMS-11 12
35704853 10.1021/acs.jmedchem.2c00709 RS4-11 1
35704853 10.1021/acs.jmedchem.2c00709 MM1.S 1
36642961 10.1021/acs.jmedchem.2c01920 Histone-lysine N-methyltransferase NSD2 1
37578463 10.1021/acs.jmedchem.3c00948 Histone-lysine N-methyltransferase NSD3 1
37578463 10.1021/acs.jmedchem.3c00948 Respiratory syncytial virus 1
37578463 10.1021/acs.jmedchem.3c00948 MV4-11 1
37578463 10.1021/acs.jmedchem.3c00948 KMS-11 1
37578463 10.1021/acs.jmedchem.3c00948 MM1.S 1
39008565 10.1021/acs.jmedchem.4c00640 Histone-lysine N-methyltransferase NSD2 1

Data from ChEMBL 36 via Core Engine